(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol

C23H24S — CID 166695987

IUPAC(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol
SMILESC=C/C=C\c1c(C=C)c(C=C)c(/C=C\C)c(C=C)c1/C(S)=C\C=C
InChIInChI=1S/C23H24S/c1-7-13-16-21-18(11-5)17(10-4)20(14-8-2)19(12-6)23(21)22(24)15-9-3/h7-16,24H,1,3-6H2,2H3/b14-8-,16-13-,22-15+
InChIKeyQAGAGPVCKULRPJ-MCUXXKQKSA-N
MW332.51 g/mol
LogP7.30
Rot. Bonds8

About (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol

(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol (PubChem CID 166695987) has the molecular formula C23H24S and a molecular weight of 332.51 g/mol. Its IUPAC name is (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol
PubChem CID166695987
Molecular FormulaC23H24S
Molecular Weight332.51 g/mol
Exact Mass332.16
IUPAC Name(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol
SMILESC=C/C=C\c1c(C=C)c(C=C)c(/C=C\C)c(C=C)c1/C(S)=C\C=C
InChIInChI=1S/C23H24S/c1-7-13-16-21-18(11-5)17(10-4)20(14-8-2)19(12-6)23(21)22(24)15-9-3/h7-16,24H,1,3-6H2,2H3/b14-8-,16-13-,22-15+
InChIKeyQAGAGPVCKULRPJ-MCUXXKQKSA-N
XLogP7.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.51
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol?
The IUPAC name of (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol (CID 166695987) is (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol.
What is the SMILES notation for (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol?
The canonical SMILES for (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol is C=C/C=C\c1c(C=C)c(C=C)c(/C=C\C)c(C=C)c1/C(S)=C\C=C.
What is the InChIKey of (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol?
The InChIKey is QAGAGPVCKULRPJ-MCUXXKQKSA-N. The full InChI is InChI=1S/C23H24S/c1-7-13-16-21-18(11-5)17(10-4)20(14-8-2)19(12-6)23(21)22(24)15-9-3/h7-16,24H,1,3-6H2,2H3/b14-8-,16-13-,22-15+.
What are the key properties of (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol?
(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol has a molecular weight of 332.51 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4,6-tris(ethenyl)-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-1-thiol is sourced from PubChem (CID 166695987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).