2-amino-4-phenylsulfanylbutanoic acid 52162-05-7

Details:

Identification and Related Records
【Name】
S-phenylhomocysteine
【Iupac name】
2-amino-4-phenylsulfanylbutanoic acid
【CAS Registry number】
52162-05-7
【Synonyms】
s-phenylhomocysteine
52162-05-7
NSC140113
AC1L3YYF
S-Phenyl-DL-homocysteine
AC1Q5S8P
DL-Homocysteine, S-phenyl-
AR-1L5459
2-amino-4-phenylsulfanylbutanoic acid
NSC 140113
NSC-140113
【Molecular Formula】
C10H13NO2S (Products with the same molecular formula)
【Molecular Weight】
211.2807
【Inchi】
InChI=1/C10H13NO2S/c11-9(10(12)13)6-7-14-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
【Canonical SMILES】
C1=CC=C(C=C1)SCCC(C(=O)O)N
【MOL File】
52162-05-7.mol
Chemical and Physical Properties
【Density】
1.25g/cm3
【Boiling Point】
386.6°C at 760 mmHg
【Refractive Index】
1.609
【Flash Point】
187.6°C
【Computed Properties】
Molecular Weight:211.28072 [g/mol]
Molecular Formula:C10H13NO2S
XLogP3:-0.3
H-Bond Donor:2
H-Bond Acceptor:4
Rotatable Bond Count:5
Exact Mass:211.066699
MonoIsotopic Mass:211.066699
Topological Polar Surface Area:88.6
Heavy Atom Count:14
Formal Charge:0
Complexity:181
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Anion Count:1
Feature 3D Cation Count:1
Feature 3D Ring Count:1
Effective Rotor Count:5
Conformer Sampling RMSD:0.6
CID Conformer Count:172