2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene

C15H22S — CID 123156793

IUPAC2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene
SMILESC=C(C)C(=CC=CC)SC(C=CC)=C(C)C
InChIInChI=1S/C15H22S/c1-7-9-11-15(13(5)6)16-14(10-8-2)12(3)4/h7-11H,5H2,1-4,6H3
InChIKeyLPZBHXZTQQMEQL-UHFFFAOYSA-N
MW234.41 g/mol
LogP5.63
Rot. Bonds5

About 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene

2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene (PubChem CID 123156793) has the molecular formula C15H22S and a molecular weight of 234.41 g/mol. Its IUPAC name is 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene.

Molecular Properties

Compound Name2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene
PubChem CID123156793
Molecular FormulaC15H22S
Molecular Weight234.41 g/mol
Exact Mass234.14
IUPAC Name2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene
SMILESC=C(C)C(=CC=CC)SC(C=CC)=C(C)C
InChIInChI=1S/C15H22S/c1-7-9-11-15(13(5)6)16-14(10-8-2)12(3)4/h7-11H,5H2,1-4,6H3
InChIKeyLPZBHXZTQQMEQL-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bithiopyranylidene, 2,2',6,6'-tetramethyl-
CID 142612
2,7-Di-tert-butylthiepin
CID 145017
5-[2,3-Bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene
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 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene?
The IUPAC name of 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene (CID 123156793) is 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene.
What is the SMILES notation for 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene?
The canonical SMILES for 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene is C=C(C)C(=CC=CC)SC(C=CC)=C(C)C.
What is the InChIKey of 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene?
The InChIKey is LPZBHXZTQQMEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22S/c1-7-9-11-15(13(5)6)16-14(10-8-2)12(3)4/h7-11H,5H2,1-4,6H3.
What are the key properties of 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene?
2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene has a molecular weight of 234.41 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methylhexa-2,4-dien-3-ylsulfanyl)hepta-1,3,5-triene is sourced from PubChem (CID 123156793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).