1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol

C21H32OS — CID 123486559

IUPAC1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(O)S
InChIInChI=1S/C21H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16,18-19,21-23H,2,5,8,11,14,17,20H2,1H3
InChIKeyRWAIFPASJLOMSB-UHFFFAOYSA-N
MW332.55 g/mol
LogP6.32
Rot. Bonds13

About 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol

1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol (PubChem CID 123486559) has the molecular formula C21H32OS and a molecular weight of 332.55 g/mol. Its IUPAC name is 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol.

Molecular Properties

Compound Name1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol
PubChem CID123486559
Molecular FormulaC21H32OS
Molecular Weight332.55 g/mol
Exact Mass332.22
IUPAC Name1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCC(O)S
InChIInChI=1S/C21H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16,18-19,21-23H,2,5,8,11,14,17,20H2,1H3
InChIKeyRWAIFPASJLOMSB-UHFFFAOYSA-N
XLogP6.32
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.55
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
The IUPAC name of 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol (CID 123486559) is 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol.
What is the SMILES notation for 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
The canonical SMILES for 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol is CCC=CCC=CCC=CCC=CCC=CCC=CCC(O)S.
What is the InChIKey of 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
The InChIKey is RWAIFPASJLOMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16,18-19,21-23H,2,5,8,11,14,17,20H2,1H3.
What are the key properties of 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol?
1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol has a molecular weight of 332.55 g/mol, XLogP of 6.32, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylhenicosa-3,6,9,12,15,18-hexaen-1-ol is sourced from PubChem (CID 123486559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).