(1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol

C21H34OS — CID 140553847

IUPAC(1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)CS
InChIInChI=1S/C21H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22)20-23/h11-19,22-23H,2-10,20H2,1H3/b12-11+,14-13+,16-15+,18-17+,21-19-
InChIKeyXYOYBLDZNGETPK-JBZYKCJKSA-N
MW334.57 g/mol
LogP7.11
Rot. Bonds14

About (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol

(1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol (PubChem CID 140553847) has the molecular formula C21H34OS and a molecular weight of 334.57 g/mol. Its IUPAC name is (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol.

Molecular Properties

Compound Name(1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol
PubChem CID140553847
Molecular FormulaC21H34OS
Molecular Weight334.57 g/mol
Exact Mass334.23
IUPAC Name(1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol
SMILESCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)CS
InChIInChI=1S/C21H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22)20-23/h11-19,22-23H,2-10,20H2,1H3/b12-11+,14-13+,16-15+,18-17+,21-19-
InChIKeyXYOYBLDZNGETPK-JBZYKCJKSA-N
XLogP7.11
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.57
LogP ≤ 57.11
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 (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol?
The IUPAC name of (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol (CID 140553847) is (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol.
What is the SMILES notation for (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol?
The canonical SMILES for (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol is CCCCCCCCCC/C=C/C=C/C=C/C=C/C(=C/O)CS.
What is the InChIKey of (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol?
The InChIKey is XYOYBLDZNGETPK-JBZYKCJKSA-N. The full InChI is InChI=1S/C21H34OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(19-22)20-23/h11-19,22-23H,2-10,20H2,1H3/b12-11+,14-13+,16-15+,18-17+,21-19-.
What are the key properties of (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol?
(1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol has a molecular weight of 334.57 g/mol, XLogP of 7.11, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5E,7E,9E)-2-(sulfanylmethyl)icosa-1,3,5,7,9-pentaen-1-ol is sourced from PubChem (CID 140553847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).