(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol

C15H16S2 — CID 145408406

IUPAC(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
SMILESC=CC(=C\C=C/C)/C(S)=C(/S)c1ccccc1
InChIInChI=1S/C15H16S2/c1-3-5-9-12(4-2)14(16)15(17)13-10-7-6-8-11-13/h3-11,16-17H,2H2,1H3/b5-3-,12-9+,15-14-
InChIKeyNCMLLMAZUZMVNK-PNFLGPGCSA-N
MW260.43 g/mol
LogP4.90
Rot. Bonds4

About (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol

(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol (PubChem CID 145408406) has the molecular formula C15H16S2 and a molecular weight of 260.43 g/mol. Its IUPAC name is (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol.

Molecular Properties

Compound Name(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
PubChem CID145408406
Molecular FormulaC15H16S2
Molecular Weight260.43 g/mol
Exact Mass260.07
IUPAC Name(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
SMILESC=CC(=C\C=C/C)/C(S)=C(/S)c1ccccc1
InChIInChI=1S/C15H16S2/c1-3-5-9-12(4-2)14(16)15(17)13-10-7-6-8-11-13/h3-11,16-17H,2H2,1H3/b5-3-,12-9+,15-14-
InChIKeyNCMLLMAZUZMVNK-PNFLGPGCSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol?
The IUPAC name of (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol (CID 145408406) is (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol.
What is the SMILES notation for (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol?
The canonical SMILES for (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol is C=CC(=C\C=C/C)/C(S)=C(/S)c1ccccc1.
What is the InChIKey of (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol?
The InChIKey is NCMLLMAZUZMVNK-PNFLGPGCSA-N. The full InChI is InChI=1S/C15H16S2/c1-3-5-9-12(4-2)14(16)15(17)13-10-7-6-8-11-13/h3-11,16-17H,2H2,1H3/b5-3-,12-9+,15-14-.
What are the key properties of (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol?
(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol has a molecular weight of 260.43 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol is sourced from PubChem (CID 145408406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).