[(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol

C9H16O2S — CID 118494530

IUPAC[(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol
SMILESOCC1=C[C@@H](CS)C[C@@H](CO)C1
InChIInChI=1S/C9H16O2S/c10-4-7-1-8(5-11)3-9(2-7)6-12/h2,8-12H,1,3-6H2/t8-,9+/m0/s1
InChIKeyXKRGUFKDUOIACA-DTWKUNHWSA-N
MW188.29 g/mol
LogP0.85
Rot. Bonds3

About [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol

[(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol (PubChem CID 118494530) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol.

Molecular Properties

Compound Name[(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol
PubChem CID118494530
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name[(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol
SMILESOCC1=C[C@@H](CS)C[C@@H](CO)C1
InChIInChI=1S/C9H16O2S/c10-4-7-1-8(5-11)3-9(2-7)6-12/h2,8-12H,1,3-6H2/t8-,9+/m0/s1
InChIKeyXKRGUFKDUOIACA-DTWKUNHWSA-N
XLogP0.85
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[3-(Hydroxymethyl)cyclohex-3-en-1-yl]methanol
CID 10197745
5-(2-Hydroxypropan-2-yl)-2-(sulfanylmethyl)cyclohex-2-en-1-ol
CID 21572111
5-(2-Hydroxypropan-2-yl)-2-methyl-4-sulfanylcyclohex-2-en-1-ol
CID 54504368
[(5S)-3,5-bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol
CID 126516879
[3,5-Bis(hydroxymethyl)cyclohex-3-en-1-yl]methanol
CID 126699232
5,6-Dimethyl-3-(3-methylpent-4-enyl)-4-sulfanylcyclohex-2-en-1-ol
CID 129151586
3-Ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
CID 129151669
3-[(2E,11E)-7-hydroxy-7,11-dimethylhexadeca-2,11-dienyl]-6-methyl-4-sulfanylcyclohex-2-en-1-ol
CID 132024806
Ethane;3-ethyl-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
CID 143585102
ethane;3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
CID 143728346
3-[(E)-11-hydroxy-3,7,11-trimethylpentadec-7-enyl]-5,6-dimethyl-4-sulfanylcyclohex-2-en-1-ol
CID 143728347

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol?
The IUPAC name of [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol (CID 118494530) is [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol.
What is the SMILES notation for [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol?
The canonical SMILES for [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol is OCC1=C[C@@H](CS)C[C@@H](CO)C1.
What is the InChIKey of [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol?
The InChIKey is XKRGUFKDUOIACA-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16O2S/c10-4-7-1-8(5-11)3-9(2-7)6-12/h2,8-12H,1,3-6H2/t8-,9+/m0/s1.
What are the key properties of [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol?
[(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol has a molecular weight of 188.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-(hydroxymethyl)-5-(sulfanylmethyl)cyclohex-3-en-1-yl]methanol is sourced from PubChem (CID 118494530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).