2-(hexadecylsulfanylmethyl)pent-3-en-1-ol

C22H44OS — CID 54098574

IUPAC2-(hexadecylsulfanylmethyl)pent-3-en-1-ol
SMILESCC=CC(CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2/h4,18,22-23H,3,5-17,19-21H2,1-2H3
InChIKeyMYXIPGZALMDUSC-UHFFFAOYSA-N
MW356.66 g/mol
LogP7.39
Rot. Bonds19

About 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol

2-(hexadecylsulfanylmethyl)pent-3-en-1-ol (PubChem CID 54098574) has the molecular formula C22H44OS and a molecular weight of 356.66 g/mol. Its IUPAC name is 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol.

Molecular Properties

Compound Name2-(hexadecylsulfanylmethyl)pent-3-en-1-ol
PubChem CID54098574
Molecular FormulaC22H44OS
Molecular Weight356.66 g/mol
Exact Mass356.31
IUPAC Name2-(hexadecylsulfanylmethyl)pent-3-en-1-ol
SMILESCC=CC(CO)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2/h4,18,22-23H,3,5-17,19-21H2,1-2H3
InChIKeyMYXIPGZALMDUSC-UHFFFAOYSA-N
XLogP7.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 57.39
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-(hexadecylsulfanylmethyl)pent-3-en-1-ol?
The IUPAC name of 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol (CID 54098574) is 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol.
What is the SMILES notation for 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol?
The canonical SMILES for 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol is CC=CC(CO)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol?
The InChIKey is MYXIPGZALMDUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-21-22(20-23)18-4-2/h4,18,22-23H,3,5-17,19-21H2,1-2H3.
What are the key properties of 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol?
2-(hexadecylsulfanylmethyl)pent-3-en-1-ol has a molecular weight of 356.66 g/mol, XLogP of 7.39, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecylsulfanylmethyl)pent-3-en-1-ol is sourced from PubChem (CID 54098574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).