4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol

C12H22OS2 — CID 91442794

IUPAC4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol
SMILESCC1=CCC(C(C)(S)CC(S)CO)CC1
InChIInChI=1S/C12H22OS2/c1-9-3-5-10(6-4-9)12(2,15)7-11(14)8-13/h3,10-11,13-15H,4-8H2,1-2H3
InChIKeyPTDVYJHVKOBWNS-UHFFFAOYSA-N
MW246.44 g/mol
LogP3.10
Rot. Bonds4

About 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol

4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol (PubChem CID 91442794) has the molecular formula C12H22OS2 and a molecular weight of 246.44 g/mol. Its IUPAC name is 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol.

Molecular Properties

Compound Name4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol
PubChem CID91442794
Molecular FormulaC12H22OS2
Molecular Weight246.44 g/mol
Exact Mass246.11
IUPAC Name4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol
SMILESCC1=CCC(C(C)(S)CC(S)CO)CC1
InChIInChI=1S/C12H22OS2/c1-9-3-5-10(6-4-9)12(2,15)7-11(14)8-13/h3,10-11,13-15H,4-8H2,1-2H3
InChIKeyPTDVYJHVKOBWNS-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.44
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol?
The IUPAC name of 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol (CID 91442794) is 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol.
What is the SMILES notation for 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol?
The canonical SMILES for 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol is CC1=CCC(C(C)(S)CC(S)CO)CC1.
What is the InChIKey of 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol?
The InChIKey is PTDVYJHVKOBWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS2/c1-9-3-5-10(6-4-9)12(2,15)7-11(14)8-13/h3,10-11,13-15H,4-8H2,1-2H3.
What are the key properties of 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol?
4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol has a molecular weight of 246.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohex-3-en-1-yl)-2,4-bis(sulfanyl)pentan-1-ol is sourced from PubChem (CID 91442794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).