2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol

C9H16OS — CID 123732381

IUPAC2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol
SMILESOCCC1CCC=CC1CS
InChIInChI=1S/C9H16OS/c10-6-5-8-3-1-2-4-9(8)7-11/h2,4,8-11H,1,3,5-7H2
InChIKeyNLJBDBHOBQZQBE-UHFFFAOYSA-N
MW172.29 g/mol
LogP1.88
Rot. Bonds3

About 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol

2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol (PubChem CID 123732381) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol
PubChem CID123732381
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol
SMILESOCCC1CCC=CC1CS
InChIInChI=1S/C9H16OS/c10-6-5-8-3-1-2-4-9(8)7-11/h2,4,8-11H,1,3,5-7H2
InChIKeyNLJBDBHOBQZQBE-UHFFFAOYSA-N
XLogP1.88
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Mercaptobicyclo[4.1.0]hept-3-ene-2-methanol
CID 129851428
[(1R,2S,6R)-2-methyl-6-sulfanylcyclohex-3-en-1-yl]methanol
CID 134979838
2-[6-(2-Hydroxyethyl)cyclohex-3-en-1-yl]ethanol
CID 12540335
2,2'-[(1R,2S)-Cyclohex-4-ene-1,2-diyl]di(ethan-1-ol)
CID 12540337
2-(6-Methylcyclohex-3-en-1-yl)ethanol
CID 21972122
2-Cyclohex-3-en-1-ylpropan-1-ol
CID 58811200
(4-Sulfanylcyclohex-3-en-1-yl)methanol
CID 88890819
2-[6-[(Tert-butyldisulfanyl)methyl]cyclohexa-2,4-dien-1-yl]ethanol
CID 123644583
[5-(Sulfanylmethyl)cyclohex-3-en-1-yl]methanediol
CID 123779908
2-(2-Sulfanylcyclohex-3-en-1-yl)propan-2-ol
CID 139338035
[(1S)-2-(sulfanylmethyl)cyclohex-2-en-1-yl]methanol
CID 157586226
2-[6-(Sulfanylmethyl)cyclohex-2-en-1-yl]ethanol
CID 163865445

Frequently Asked Questions

What is the IUPAC name of 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol?
The IUPAC name of 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol (CID 123732381) is 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol.
What is the SMILES notation for 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol?
The canonical SMILES for 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol is OCCC1CCC=CC1CS.
What is the InChIKey of 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol?
The InChIKey is NLJBDBHOBQZQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c10-6-5-8-3-1-2-4-9(8)7-11/h2,4,8-11H,1,3,5-7H2.
What are the key properties of 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol?
2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol has a molecular weight of 172.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(sulfanylmethyl)cyclohex-3-en-1-yl]ethanol is sourced from PubChem (CID 123732381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).