2-(1-phenylpropan-2-ylsulfanyl)ethanethiol

C11H16S2 — CID 121218225

IUPAC2-(1-phenylpropan-2-ylsulfanyl)ethanethiol
SMILESCC(Cc1ccccc1)SCCS
InChIInChI=1S/C11H16S2/c1-10(13-8-7-12)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyVBUGXWWBRWKPHM-UHFFFAOYSA-N
MW212.38 g/mol
LogP3.28
Rot. Bonds5

About 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol

2-(1-phenylpropan-2-ylsulfanyl)ethanethiol (PubChem CID 121218225) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol.

Molecular Properties

Compound Name2-(1-phenylpropan-2-ylsulfanyl)ethanethiol
PubChem CID121218225
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Name2-(1-phenylpropan-2-ylsulfanyl)ethanethiol
SMILESCC(Cc1ccccc1)SCCS
InChIInChI=1S/C11H16S2/c1-10(13-8-7-12)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3
InChIKeyVBUGXWWBRWKPHM-UHFFFAOYSA-N
XLogP3.28
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-phenylpropan-2-ylsulfanyl)propylbenzene
CID 54020094
2-(trifluoromethylsulfanyl)propylbenzene
CID 102526857
2-methyl-3-phenylpropane-1-thiol
CID 19981761
2-(1-phenylpropan-2-yldiselanyl)propylbenzene
CID 10430842
(2S)-N-methyl-3-phenyl-2-[[(2R)-3-phenyl-2-(2-sulfanylethylsulfanyl)propanoyl]amino]propanamide
CID 101384725
ethane;2-methylpropylbenzene
CID 162200929
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
(2-benzyl-3-methylbutyl)benzene
CID 22277918
2,3-dimethylbutylbenzene
CID 12054035
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
N-(1-phenylpropan-2-yl)thiohydroxylamine
CID 23498394

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol?
The IUPAC name of 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol (CID 121218225) is 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol.
What is the SMILES notation for 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol?
The canonical SMILES for 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol is CC(Cc1ccccc1)SCCS.
What is the InChIKey of 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol?
The InChIKey is VBUGXWWBRWKPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-10(13-8-7-12)9-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3.
What are the key properties of 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol?
2-(1-phenylpropan-2-ylsulfanyl)ethanethiol has a molecular weight of 212.38 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpropan-2-ylsulfanyl)ethanethiol is sourced from PubChem (CID 121218225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).