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

C22H24S — CID 166695909

IUPAC(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol
SMILESC=C/C=C\c1c(C=C)c(C=C)c(/C=C\C)c(C)c1/C=C(/S)C=C
InChIInChI=1S/C22H24S/c1-7-12-14-21-19(11-5)18(10-4)20(13-8-2)16(6)22(21)15-17(23)9-3/h7-15,23H,1,3-5H2,2,6H3/b13-8-,14-12-,17-15+
InChIKeyBFLASHYHQNXLPI-DTLKWMOSSA-N
MW320.50 g/mol
LogP6.97
Rot. Bonds7

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

(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol (PubChem CID 166695909) has the molecular formula C22H24S and a molecular weight of 320.50 g/mol. Its IUPAC name is (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol.

Molecular Properties

Compound Name(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol
PubChem CID166695909
Molecular FormulaC22H24S
Molecular Weight320.50 g/mol
Exact Mass320.16
IUPAC Name(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol
SMILESC=C/C=C\c1c(C=C)c(C=C)c(/C=C\C)c(C)c1/C=C(/S)C=C
InChIInChI=1S/C22H24S/c1-7-12-14-21-19(11-5)18(10-4)20(13-8-2)16(6)22(21)15-17(23)9-3/h7-15,23H,1,3-5H2,2,6H3/b13-8-,14-12-,17-15+
InChIKeyBFLASHYHQNXLPI-DTLKWMOSSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 56.97
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-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol 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 (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol?
The IUPAC name of (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol (CID 166695909) is (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol.
What is the SMILES notation for (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol?
The canonical SMILES for (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol is C=C/C=C\c1c(C=C)c(C=C)c(/C=C\C)c(C)c1/C=C(/S)C=C.
What is the InChIKey of (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol?
The InChIKey is BFLASHYHQNXLPI-DTLKWMOSSA-N. The full InChI is InChI=1S/C22H24S/c1-7-12-14-21-19(11-5)18(10-4)20(13-8-2)16(6)22(21)15-17(23)9-3/h7-15,23H,1,3-5H2,2,6H3/b13-8-,14-12-,17-15+.
What are the key properties of (1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol?
(1E)-1-[2-[(1Z)-buta-1,3-dienyl]-3,4-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol has a molecular weight of 320.50 g/mol, XLogP of 6.97, 7 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-bis(ethenyl)-6-methyl-5-[(Z)-prop-1-enyl]phenyl]buta-1,3-diene-2-thiol is sourced from PubChem (CID 166695909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).