(1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol

C23H36OS — CID 140553850

IUPAC(1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)CS
InChIInChI=1S/C23H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21-24)22-25/h11-21,24-25H,2-10,22H2,1H3/b12-11+,14-13+,16-15+,18-17+,20-19+,23-21+
InChIKeyXSNCLVLFUAPNIA-HMZKVSRASA-N
MW360.61 g/mol
LogP7.67
Rot. Bonds15

About (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol

(1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol (PubChem CID 140553850) has the molecular formula C23H36OS and a molecular weight of 360.61 g/mol. Its IUPAC name is (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol.

Molecular Properties

Compound Name(1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol
PubChem CID140553850
Molecular FormulaC23H36OS
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)CS
InChIInChI=1S/C23H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21-24)22-25/h11-21,24-25H,2-10,22H2,1H3/b12-11+,14-13+,16-15+,18-17+,20-19+,23-21+
InChIKeyXSNCLVLFUAPNIA-HMZKVSRASA-N
XLogP7.67
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol?
The IUPAC name of (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol (CID 140553850) is (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol.
What is the SMILES notation for (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol?
The canonical SMILES for (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=C\O)CS.
What is the InChIKey of (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol?
The InChIKey is XSNCLVLFUAPNIA-HMZKVSRASA-N. The full InChI is InChI=1S/C23H36OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(21-24)22-25/h11-21,24-25H,2-10,22H2,1H3/b12-11+,14-13+,16-15+,18-17+,20-19+,23-21+.
What are the key properties of (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol?
(1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol has a molecular weight of 360.61 g/mol, XLogP of 7.67, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,5E,7E,9E,11E)-2-(sulfanylmethyl)docosa-1,3,5,7,9,11-hexaen-1-ol is sourced from PubChem (CID 140553850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).