2-methyl-3-phenylpropane-1-thiol

C10H14S — CID 19981761

IUPAC2-methyl-3-phenylpropane-1-thiol
SMILESCC(CS)Cc1ccccc1
InChIInChI=1S/C10H14S/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyFGBZKGRXRANBAQ-UHFFFAOYSA-N
MW166.29 g/mol
LogP2.80
Rot. Bonds3

About 2-methyl-3-phenylpropane-1-thiol

2-methyl-3-phenylpropane-1-thiol (PubChem CID 19981761) has the molecular formula C10H14S and a molecular weight of 166.29 g/mol. Its IUPAC name is 2-methyl-3-phenylpropane-1-thiol.

Molecular Properties

Compound Name2-methyl-3-phenylpropane-1-thiol
PubChem CID19981761
Molecular FormulaC10H14S
Molecular Weight166.29 g/mol
Exact Mass166.08
IUPAC Name2-methyl-3-phenylpropane-1-thiol
SMILESCC(CS)Cc1ccccc1
InChIInChI=1S/C10H14S/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChIKeyFGBZKGRXRANBAQ-UHFFFAOYSA-N
XLogP2.80
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.29
LogP ≤ 52.80
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

2-methyl-3-phenylpropan-1-amine
CID 12672558
ethane;2-methyl-3-phenylpropan-1-amine
CID 90796605
dimethyl-(2-methyl-3-phenylpropyl)alumane
CID 19598535
ethane;2-methylpropylbenzene
CID 162200929
[(2R)-2-methylpent-4-enyl]benzene
CID 163762006
[(2R)-4,4,4-trifluoro-2-methylbutyl]benzene
CID 173350029
[(2S,4R)-5-iodo-2,4-dimethylpentyl]benzene
CID 11001118
[(2R,5R)-5-ethyl-2-methyloctyl]benzene
CID 3085733
2,3-dimethylbutylbenzene
CID 12054035
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
(2-benzyl-3-methylbutyl)benzene
CID 22277918
2,4,5-trimethylhex-4-enylbenzene
CID 20701242

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylpropane-1-thiol?
The IUPAC name of 2-methyl-3-phenylpropane-1-thiol (CID 19981761) is 2-methyl-3-phenylpropane-1-thiol.
What is the SMILES notation for 2-methyl-3-phenylpropane-1-thiol?
The canonical SMILES for 2-methyl-3-phenylpropane-1-thiol is CC(CS)Cc1ccccc1.
What is the InChIKey of 2-methyl-3-phenylpropane-1-thiol?
The InChIKey is FGBZKGRXRANBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14S/c1-9(8-11)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3.
What are the key properties of 2-methyl-3-phenylpropane-1-thiol?
2-methyl-3-phenylpropane-1-thiol has a molecular weight of 166.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylpropane-1-thiol is sourced from PubChem (CID 19981761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).