(9Z,11E)-octadeca-9,11-dienethioic S-acid

C18H32OS — CID 176896709

IUPAC(9Z,11E)-octadeca-9,11-dienethioic S-acid
SMILESCCCCCC/C=C/C=C\CCCCCCCC(=O)S
InChIInChI=1S/C18H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-
InChIKeyVGKJZHHELNMOID-GOJKSUSPSA-N
MW296.52 g/mol
LogP6.26
Rot. Bonds14

About (9Z,11E)-octadeca-9,11-dienethioic S-acid

(9Z,11E)-octadeca-9,11-dienethioic S-acid (PubChem CID 176896709) has the molecular formula C18H32OS and a molecular weight of 296.52 g/mol. Its IUPAC name is (9Z,11E)-octadeca-9,11-dienethioic S-acid.

Molecular Properties

Compound Name(9Z,11E)-octadeca-9,11-dienethioic S-acid
PubChem CID176896709
Molecular FormulaC18H32OS
Molecular Weight296.52 g/mol
Exact Mass296.22
IUPAC Name(9Z,11E)-octadeca-9,11-dienethioic S-acid
SMILESCCCCCC/C=C/C=C\CCCCCCCC(=O)S
InChIInChI=1S/C18H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-
InChIKeyVGKJZHHELNMOID-GOJKSUSPSA-N
XLogP6.26
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.52
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

(Z)-hexadec-9-enethioic S-acid
CID 121337660
tritriaconta-12,14-dien-5-one
CID 162922965
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
nonadeca-9,11-dien-2-one
CID 76564066
nonadeca-11,13-dien-2-one
CID 72744637
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
heptacosa-12,14-dienoic acid
CID 172824582
(9E,11Z,13E)-nonadeca-9,11,13-trien-2-one
CID 90307096
(E)-triacont-15-ene-8,23-dione
CID 11849500
potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
icosa-8,10,14-trienoic acid
CID 162425913

Frequently Asked Questions

What is the IUPAC name of (9Z,11E)-octadeca-9,11-dienethioic S-acid?
The IUPAC name of (9Z,11E)-octadeca-9,11-dienethioic S-acid (CID 176896709) is (9Z,11E)-octadeca-9,11-dienethioic S-acid.
What is the SMILES notation for (9Z,11E)-octadeca-9,11-dienethioic S-acid?
The canonical SMILES for (9Z,11E)-octadeca-9,11-dienethioic S-acid is CCCCCC/C=C/C=C\CCCCCCCC(=O)S.
What is the InChIKey of (9Z,11E)-octadeca-9,11-dienethioic S-acid?
The InChIKey is VGKJZHHELNMOID-GOJKSUSPSA-N. The full InChI is InChI=1S/C18H32OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,10-9-.
What are the key properties of (9Z,11E)-octadeca-9,11-dienethioic S-acid?
(9Z,11E)-octadeca-9,11-dienethioic S-acid has a molecular weight of 296.52 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E)-octadeca-9,11-dienethioic S-acid is sourced from PubChem (CID 176896709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).