[5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol

C8H14O2S — CID 123779908

IUPAC[5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol
SMILESOC(O)C1CC=CC(CS)C1
InChIInChI=1S/C8H14O2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-2,6-11H,3-5H2
InChIKeyVFPLMKHBSKSXKA-UHFFFAOYSA-N
MW174.26 g/mol
LogP0.81
Rot. Bonds2

About [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol

[5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol (PubChem CID 123779908) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol.

Molecular Properties

Compound Name[5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol
PubChem CID123779908
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name[5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol
SMILESOC(O)C1CC=CC(CS)C1
InChIInChI=1S/C8H14O2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-2,6-11H,3-5H2
InChIKeyVFPLMKHBSKSXKA-UHFFFAOYSA-N
XLogP0.81
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,6R)-2-methyl-6-sulfanylcyclohex-3-en-1-yl]methanol
CID 134979838
2-Cyclohex-3-en-1-ylethane-1,1-diol
CID 18519469
Cyclohex-3-en-1-ylmethanediol
CID 21885382
2-[2-(Sulfanylmethyl)cyclohex-3-en-1-yl]ethanol
CID 123732381
[(1S)-cyclohex-3-en-1-yl]methanediol
CID 144011144
Cyclohex-3-en-1-yl(sulfanyl)methanol
CID 10351816

Frequently Asked Questions

What is the IUPAC name of [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol?
The IUPAC name of [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol (CID 123779908) is [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol.
What is the SMILES notation for [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol?
The canonical SMILES for [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol is OC(O)C1CC=CC(CS)C1.
What is the InChIKey of [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol?
The InChIKey is VFPLMKHBSKSXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-2,6-11H,3-5H2.
What are the key properties of [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol?
[5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol has a molecular weight of 174.26 g/mol, XLogP of 0.81, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanediol is sourced from PubChem (CID 123779908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).