2-(pentylsulfanylmethyl)pent-4-en-1-ol

C11H22OS — CID 87937090

IUPAC2-(pentylsulfanylmethyl)pent-4-en-1-ol
SMILESC=CCC(CO)CSCCCCC
InChIInChI=1S/C11H22OS/c1-3-5-6-8-13-10-11(9-12)7-4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyCIJMLSKBQJOTRS-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.09
Rot. Bonds9

About 2-(pentylsulfanylmethyl)pent-4-en-1-ol

2-(pentylsulfanylmethyl)pent-4-en-1-ol (PubChem CID 87937090) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 2-(pentylsulfanylmethyl)pent-4-en-1-ol.

Molecular Properties

Compound Name2-(pentylsulfanylmethyl)pent-4-en-1-ol
PubChem CID87937090
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name2-(pentylsulfanylmethyl)pent-4-en-1-ol
SMILESC=CCC(CO)CSCCCCC
InChIInChI=1S/C11H22OS/c1-3-5-6-8-13-10-11(9-12)7-4-2/h4,11-12H,2-3,5-10H2,1H3
InChIKeyCIJMLSKBQJOTRS-UHFFFAOYSA-N
XLogP3.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pentylsulfanylmethyl)pent-4-en-1-ol?
The IUPAC name of 2-(pentylsulfanylmethyl)pent-4-en-1-ol (CID 87937090) is 2-(pentylsulfanylmethyl)pent-4-en-1-ol.
What is the SMILES notation for 2-(pentylsulfanylmethyl)pent-4-en-1-ol?
The canonical SMILES for 2-(pentylsulfanylmethyl)pent-4-en-1-ol is C=CCC(CO)CSCCCCC.
What is the InChIKey of 2-(pentylsulfanylmethyl)pent-4-en-1-ol?
The InChIKey is CIJMLSKBQJOTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-5-6-8-13-10-11(9-12)7-4-2/h4,11-12H,2-3,5-10H2,1H3.
What are the key properties of 2-(pentylsulfanylmethyl)pent-4-en-1-ol?
2-(pentylsulfanylmethyl)pent-4-en-1-ol has a molecular weight of 202.36 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pentylsulfanylmethyl)pent-4-en-1-ol is sourced from PubChem (CID 87937090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).