3-methyl-5-phenylbenzenethiol

C13H12S — CID 154950467

IUPAC3-methyl-5-phenylbenzenethiol
SMILESCc1cc(S)cc(-c2ccccc2)c1
InChIInChI=1S/C13H12S/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyLMFCCSXWRJIAEB-UHFFFAOYSA-N
MW200.31 g/mol
LogP3.95
Rot. Bonds1

About 3-methyl-5-phenylbenzenethiol

3-methyl-5-phenylbenzenethiol (PubChem CID 154950467) has the molecular formula C13H12S and a molecular weight of 200.31 g/mol. Its IUPAC name is 3-methyl-5-phenylbenzenethiol.

Molecular Properties

Compound Name3-methyl-5-phenylbenzenethiol
PubChem CID154950467
Molecular FormulaC13H12S
Molecular Weight200.31 g/mol
Exact Mass200.07
IUPAC Name3-methyl-5-phenylbenzenethiol
SMILESCc1cc(S)cc(-c2ccccc2)c1
InChIInChI=1S/C13H12S/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKeyLMFCCSXWRJIAEB-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 123422549
1,3-dimethyl-5-phenylbenzene;methane
CID 143325792
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
1,3-dimethyl-5-(3-phenylphenyl)benzene;sulfane
CID 174481520
1,3-dimethyl-5-[3-[3-[3-(3-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylphenyl]benzene
CID 59552812
bis(1,3-dimethyl-5-phenylbenzene);tris(1,3,5-trimethylbenzene);1,3-xylene;bis(1,4-xylene)
CID 159852907
(3-methyl-5-phenylphenyl)methylphosphane
CID 170078839
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1-(3,5-diphenylphenyl)-3-(3-methylphenyl)-5-phenylbenzene
CID 123283333
1-(3-methylphenyl)-3-phenyl-5-(3-phenylphenyl)benzene
CID 123280286
1-chloro-3-methyl-5-phenylbenzene;ethane
CID 143782366
2-(3-methyl-5-phenylphenyl)propane-2-thiol
CID 167147962

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-phenylbenzenethiol?
The IUPAC name of 3-methyl-5-phenylbenzenethiol (CID 154950467) is 3-methyl-5-phenylbenzenethiol.
What is the SMILES notation for 3-methyl-5-phenylbenzenethiol?
The canonical SMILES for 3-methyl-5-phenylbenzenethiol is Cc1cc(S)cc(-c2ccccc2)c1.
What is the InChIKey of 3-methyl-5-phenylbenzenethiol?
The InChIKey is LMFCCSXWRJIAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12S/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11/h2-9,14H,1H3.
What are the key properties of 3-methyl-5-phenylbenzenethiol?
3-methyl-5-phenylbenzenethiol has a molecular weight of 200.31 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-phenylbenzenethiol is sourced from PubChem (CID 154950467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).