3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene

C12H16S — CID 91574683

IUPAC3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene
SMILESC=C(C=CC)SC(=C)C(=C)C=CC
InChIInChI=1S/C12H16S/c1-6-8-10(3)12(5)13-11(4)9-7-2/h6-9H,3-5H2,1-2H3
InChIKeyUXBZQUMTODHMBT-UHFFFAOYSA-N
MW192.33 g/mol
LogP4.46
Rot. Bonds5

About 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene

3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene (PubChem CID 91574683) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene.

Molecular Properties

Compound Name3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene
PubChem CID91574683
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene
SMILESC=C(C=CC)SC(=C)C(=C)C=CC
InChIInChI=1S/C12H16S/c1-6-8-10(3)12(5)13-11(4)9-7-2/h6-9H,3-5H2,1-2H3
InChIKeyUXBZQUMTODHMBT-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 142612
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CID 13020089
7-Fluoro-7-methyl-2-(propan-2-ylsulfanylmethyl)cyclohepta-1,3,5-triene
CID 70967274
(2E)-2-[(4Z)-6-fluoro-2,3-dimethylidenehepta-4,6-dienylidene]-3-methylidene-5-propylthiophene
CID 145203819
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
Ethylfurfuryl sulfide
CID 528326
7-Tert-butyl-4-methyl-2,3-dihydrothiepine
CID 12791672
Lithium ethylsulfanylmethylbenzene
CID 14939640
(E)-4-tert-butylsulfanyl-3-methylpent-2-ene
CID 17759101
2-Methyl-1-[(2-methylpent-2-EN-1-YL)sulfanyl]pent-2-ene
CID 71327748
2,7-Diisopropylthiepin
CID 129654671

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene?
The IUPAC name of 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene (CID 91574683) is 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene.
What is the SMILES notation for 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene?
The canonical SMILES for 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene is C=C(C=CC)SC(=C)C(=C)C=CC.
What is the InChIKey of 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene?
The InChIKey is UXBZQUMTODHMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-6-8-10(3)12(5)13-11(4)9-7-2/h6-9H,3-5H2,1-2H3.
What are the key properties of 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene?
3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene has a molecular weight of 192.33 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-penta-1,3-dien-2-ylsulfanylhexa-1,4-diene is sourced from PubChem (CID 91574683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).