2-{[1-(4-methoxyphenyl)propan-2-yl]sulfanyl}butanedioic acid 5330-94-9

Details:

Identification and Related Records
【Name】
2-{[1-(4-methoxyphenyl)propan-2-yl]sulfanyl}butanedioic acid
【Iupac name】
2-[1-(4-methoxyphenyl)propan-2-ylsulfanyl]butanedioic acid
【CAS Registry number】
5330-94-9
【Synonyms】
2-{[1-(4-methoxyphenyl)propan-2-yl]sulfanyl}butanedioic acid
5330-94-9
NSC2541
AC1Q5VE3
AC1L58D7
NSC-2541
AR-1D7378
2-[1-(4-methoxyphenyl)propan-2-ylsulfanyl]butanedioic acid
[[2-(4-METHOXYPHENYL)-1-METHYLETHYL]THIO]SUCCINIC ACID
【Molecular Formula】
C14H18O5S (Products with the same molecular formula)
【Molecular Weight】
298.3547
【Inchi】
InChI=1/C14H18O5S/c1-9(20-12(14(17)18)8-13(15)16)7-10-3-5-11(19-2)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)(H,17,18)
【Canonical SMILES】
CC(CC1=CC=C(C=C1)OC)SC(CC(=O)O)C(=O)O
【MOL File】
5330-94-9.mol
Chemical and Physical Properties
【Density】
1.281g/cm3
【Boiling Point】
452.7°C at 760 mmHg
【Refractive Index】
1.572
【Flash Point】
227.6°C
【Computed Properties】
Molecular Weight:298.35472 [g/mol]
Molecular Formula:C14H18O5S
XLogP3-AA:2.4
H-Bond Donor:2
H-Bond Acceptor:6
Rotatable Bond Count:8
Exact Mass:298.087494
MonoIsotopic Mass:298.087494
Topological Polar Surface Area:109
Heavy Atom Count:20
Formal Charge:0
Complexity:326
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:2
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:5
Feature 3D Anion Count:2
Feature 3D Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:8
Conformer Sampling RMSD:0.8
CID Conformer Count:113