2-(4-methylphenyl)-2-sulfanylethanol

C9H12OS — CID 586176

IUPAC2-(4-methylphenyl)-2-sulfanylethanol
SMILESCc1ccc(C(S)CO)cc1
InChIInChI=1S/C9H12OS/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyJSZMBOGWCYQLCV-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.96
Rot. Bonds2

About 2-(4-methylphenyl)-2-sulfanylethanol

2-(4-methylphenyl)-2-sulfanylethanol (PubChem CID 586176) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2-(4-methylphenyl)-2-sulfanylethanol.

Molecular Properties

Compound Name2-(4-methylphenyl)-2-sulfanylethanol
PubChem CID586176
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2-(4-methylphenyl)-2-sulfanylethanol
SMILESCc1ccc(C(S)CO)cc1
InChIInChI=1S/C9H12OS/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9-11H,6H2,1H3
InChIKeyJSZMBOGWCYQLCV-UHFFFAOYSA-N
XLogP1.96
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-hydroxy-3-(4-methylphenyl)butan-2-one
CID 122606253
(2R)-2-[[(1R)-1-(4-methylphenyl)ethyl]amino]propan-1-ol
CID 93082887
N-methyl-N-[(4-methylphenyl)-sulfanylmethyl]hydroxylamine
CID 5256280
3-methyl-2-[1-(4-methylphenyl)ethylamino]butan-1-ol
CID 79253731
ethanol;methanol;1,4-xylene
CID 70196397
5,5-dimethyl-2-(4-methylphenyl)hexan-1-ol
CID 79436768
2-amino-3-(methylamino)-3-(4-methylphenyl)propan-1-ol
CID 116957451
(2R,3R)-2-(4-bromophenyl)-3-(4-methylphenyl)butan-1-ol
CID 10881709
4-methyl-2-(4-methylphenyl)hexan-1-ol
CID 79436224
2-methyl-3-[1-(4-methylphenyl)ethylamino]propan-1-ol
CID 65034209
(2S)-2-[[(1S)-1-(4-methylphenyl)propyl]amino]propan-1-ol
CID 93082647
3-[1-hydroxypropan-2-yl(methyl)amino]-1-(4-methylphenyl)propan-1-ol
CID 104554768

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-2-sulfanylethanol?
The IUPAC name of 2-(4-methylphenyl)-2-sulfanylethanol (CID 586176) is 2-(4-methylphenyl)-2-sulfanylethanol.
What is the SMILES notation for 2-(4-methylphenyl)-2-sulfanylethanol?
The canonical SMILES for 2-(4-methylphenyl)-2-sulfanylethanol is Cc1ccc(C(S)CO)cc1.
What is the InChIKey of 2-(4-methylphenyl)-2-sulfanylethanol?
The InChIKey is JSZMBOGWCYQLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c1-7-2-4-8(5-3-7)9(11)6-10/h2-5,9-11H,6H2,1H3.
What are the key properties of 2-(4-methylphenyl)-2-sulfanylethanol?
2-(4-methylphenyl)-2-sulfanylethanol has a molecular weight of 168.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-2-sulfanylethanol is sourced from PubChem (CID 586176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).