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1-butan-2-ylsulfanyl-4-methyl-benzene 54576-40-8 98%
Identification and Related Records
【Name】
1-Methyl-4-(sec-butylthio)benzene
【Iupac name】
1-butan-2-ylsulfanyl-4-methylbenzene
【CAS Registry number】
54576-40-8
【Synonyms】
1-Methyl-4-(sec-butylthio)benzene
sec-Butyl(p-tolyl) sulfide
【Molecular Formula】
C11H16S (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C11H16S/c1-4-10(3)12-11-7-5-9(2)6-8-11/h5-8,10H,4H2,1-3H3
【Canonical SMILES】
CCC(C)SC1=CC=C(C=C1)C
【MOL File】
54576-40-8.mol
Chemical and Physical Properties
【Density】
0.96g/cm3
【Boiling Point】
252.4°C at 760 mmHg
【Refractive Index】
1.533
【Flash Point】
104.5°C
【Computed Properties】
Molecular Weight:180.30974 [g/mol]
Molecular Formula:C11H16S
XLogP3-AA:4.1
H-Bond Donor:0
H-Bond Acceptor:1
Rotatable Bond Count:3
Exact Mass:180.097271
MonoIsotopic Mass:180.097271
Topological Polar Surface Area:25.3
Heavy Atom Count:12
Formal Charge:0
Complexity:114
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 Hydrophobe Count:2
Feature 3D Ring Count:1
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:13
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