(2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid

C15H24OS — CID 118054288

IUPAC(2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid
SMILESCCC/C=C/CC(C)C/C=C/C=C(\C)C(=O)S
InChIInChI=1S/C15H24OS/c1-4-5-6-7-10-13(2)11-8-9-12-14(3)15(16)17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,16,17)/b7-6+,9-8+,14-12+
InChIKeyKOAYNYWZUBCKJP-PZLQXDPOSA-N
MW252.42 g/mol
LogP4.72
Rot. Bonds8

About (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid

(2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid (PubChem CID 118054288) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid.

Molecular Properties

Compound Name(2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid
PubChem CID118054288
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name(2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid
SMILESCCC/C=C/CC(C)C/C=C/C=C(\C)C(=O)S
InChIInChI=1S/C15H24OS/c1-4-5-6-7-10-13(2)11-8-9-12-14(3)15(16)17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,16,17)/b7-6+,9-8+,14-12+
InChIKeyKOAYNYWZUBCKJP-PZLQXDPOSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid?
The IUPAC name of (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid (CID 118054288) is (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid.
What is the SMILES notation for (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid?
The canonical SMILES for (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid is CCC/C=C/CC(C)C/C=C/C=C(\C)C(=O)S.
What is the InChIKey of (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid?
The InChIKey is KOAYNYWZUBCKJP-PZLQXDPOSA-N. The full InChI is InChI=1S/C15H24OS/c1-4-5-6-7-10-13(2)11-8-9-12-14(3)15(16)17/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,16,17)/b7-6+,9-8+,14-12+.
What are the key properties of (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid?
(2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid has a molecular weight of 252.42 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,9E)-2,7-dimethyltrideca-2,4,9-trienethioic S-acid is sourced from PubChem (CID 118054288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).