(3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one

C12H18OS — CID 130372645

IUPAC(3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one
SMILESCC/C=C(\C=C/C(C)=C(\C)S)C(C)=O
InChIInChI=1S/C12H18OS/c1-5-6-12(10(3)13)8-7-9(2)11(4)14/h6-8,14H,5H2,1-4H3/b8-7-,11-9+,12-6+
InChIKeyPYTSOJLYDRZSRV-CRLUEARGSA-N
MW210.34 g/mol
LogP3.69
Rot. Bonds4

About (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one

(3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one (PubChem CID 130372645) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one.

Molecular Properties

Compound Name(3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one
PubChem CID130372645
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name(3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one
SMILESCC/C=C(\C=C/C(C)=C(\C)S)C(C)=O
InChIInChI=1S/C12H18OS/c1-5-6-12(10(3)13)8-7-9(2)11(4)14/h6-8,14H,5H2,1-4H3/b8-7-,11-9+,12-6+
InChIKeyPYTSOJLYDRZSRV-CRLUEARGSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one with MolForge

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Related Compounds

(E)-3-[(Z)-3-bromoprop-1-enyl]hex-3-en-2-one;ethene
CID 144806121
(3E,4Z)-3-propylidenehepta-4,6-dien-2-one;toluene
CID 154692046
3-ethylidenehept-4-en-2-one
CID 123873548
but-1-ene-1,1-dithiol
CID 87922875
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
(2Z,3Z)-2-butylidene-5,6-dimethylhepta-3,5-dienamide
CID 142170609
(2Z,3Z,5E)-5-chloro-N-methyl-2-propylidenehepta-3,5-dienamide
CID 162732303
ethyl (E)-2-[(E)-prop-1-enyl]pent-2-enoate
CID 46873133
3-phenylhex-3-en-2-one
CID 130637770
6-but-3-en-2-ylidene-7-prop-1-enyldeca-2,4,7-triene
CID 151199646
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552

Frequently Asked Questions

What is the IUPAC name of (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one?
The IUPAC name of (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one (CID 130372645) is (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one.
What is the SMILES notation for (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one?
The canonical SMILES for (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one is CC/C=C(\C=C/C(C)=C(\C)S)C(C)=O.
What is the InChIKey of (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one?
The InChIKey is PYTSOJLYDRZSRV-CRLUEARGSA-N. The full InChI is InChI=1S/C12H18OS/c1-5-6-12(10(3)13)8-7-9(2)11(4)14/h6-8,14H,5H2,1-4H3/b8-7-,11-9+,12-6+.
What are the key properties of (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one?
(3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one has a molecular weight of 210.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z,6E)-6-methyl-3-propylidene-7-sulfanylocta-4,6-dien-2-one is sourced from PubChem (CID 130372645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).