1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene

C14H16S2 — CID 89006398

IUPAC1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene
SMILESC=C/C=C\C=C(/C)Sc1ccccc1SC
InChIInChI=1S/C14H16S2/c1-4-5-6-9-12(2)16-14-11-8-7-10-13(14)15-3/h4-11H,1H2,2-3H3/b6-5-,12-9+
InChIKeyBRFXFWAJDIZRQU-ZCRLHDOISA-N
MW248.42 g/mol
LogP5.15
Rot. Bonds5

About 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene

1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene (PubChem CID 89006398) has the molecular formula C14H16S2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene.

Molecular Properties

Compound Name1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene
PubChem CID89006398
Molecular FormulaC14H16S2
Molecular Weight248.42 g/mol
Exact Mass248.07
IUPAC Name1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene
SMILESC=C/C=C\C=C(/C)Sc1ccccc1SC
InChIInChI=1S/C14H16S2/c1-4-5-6-9-12(2)16-14-11-8-7-10-13(14)15-3/h4-11H,1H2,2-3H3/b6-5-,12-9+
InChIKeyBRFXFWAJDIZRQU-ZCRLHDOISA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.42
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene?
The IUPAC name of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene (CID 89006398) is 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene.
What is the SMILES notation for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene?
The canonical SMILES for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene is C=C/C=C\C=C(/C)Sc1ccccc1SC.
What is the InChIKey of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene?
The InChIKey is BRFXFWAJDIZRQU-ZCRLHDOISA-N. The full InChI is InChI=1S/C14H16S2/c1-4-5-6-9-12(2)16-14-11-8-7-10-13(14)15-3/h4-11H,1H2,2-3H3/b6-5-,12-9+.
What are the key properties of 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene?
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene has a molecular weight of 248.42 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]sulfanyl-2-methylsulfanylbenzene is sourced from PubChem (CID 89006398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).