(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol

C20H22S — CID 170266079

IUPAC(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol
SMILESC=C/C(=C\C(S)=C/C)C(=C)/C=C(\C=C/C)c1ccccc1
InChIInChI=1S/C20H22S/c1-5-11-19(18-12-9-8-10-13-18)14-16(4)17(6-2)15-20(21)7-3/h5-15,21H,2,4H2,1,3H3/b11-5-,17-15+,19-14+,20-7+
InChIKeyUIWVWZLKGLFPBL-YPAIFODLSA-N
MW294.46 g/mol
LogP6.15
Rot. Bonds6

About (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol

(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol (PubChem CID 170266079) has the molecular formula C20H22S and a molecular weight of 294.46 g/mol. Its IUPAC name is (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol.

Molecular Properties

Compound Name(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol
PubChem CID170266079
Molecular FormulaC20H22S
Molecular Weight294.46 g/mol
Exact Mass294.14
IUPAC Name(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol
SMILESC=C/C(=C\C(S)=C/C)C(=C)/C=C(\C=C/C)c1ccccc1
InChIInChI=1S/C20H22S/c1-5-11-19(18-12-9-8-10-13-18)14-16(4)17(6-2)15-20(21)7-3/h5-15,21H,2,4H2,1,3H3/b11-5-,17-15+,19-14+,20-7+
InChIKeyUIWVWZLKGLFPBL-YPAIFODLSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 56.15
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 (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol 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

ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
(2Z,4E)-3-phenylhexa-2,4-dienoic acid
CID 10397589
ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol
CID 143899348
[(2E,5Z)-4-methylidenehepta-2,5-dien-3-yl]benzene
CID 153494817
[(3E,5E,7E)-7-ethenyl-6-methyldeca-1,3,5,7,9-pentaen-4-yl]benzene
CID 145134846
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-phenylbenzene;methane;propane
CID 142497192
(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
CID 145408406
ethane;[(3Z,5Z)-hepta-1,3,5-trien-2-yl]benzene;[(3E,5Z)-hepta-1,3,5-trien-4-yl]benzene;toluene
CID 142469927
[(3E)-3-ethenyl-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-phenylhexa-1,3,5-trienyl]benzene
CID 142373254
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
2-[(3E,5Z)-2-phenylhepta-1,3,5-trien-4-yl]pyridine
CID 139420658

Frequently Asked Questions

What is the IUPAC name of (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol?
The IUPAC name of (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol (CID 170266079) is (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol.
What is the SMILES notation for (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol?
The canonical SMILES for (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol is C=C/C(=C\C(S)=C/C)C(=C)/C=C(\C=C/C)c1ccccc1.
What is the InChIKey of (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol?
The InChIKey is UIWVWZLKGLFPBL-YPAIFODLSA-N. The full InChI is InChI=1S/C20H22S/c1-5-11-19(18-12-9-8-10-13-18)14-16(4)17(6-2)15-20(21)7-3/h5-15,21H,2,4H2,1,3H3/b11-5-,17-15+,19-14+,20-7+.
What are the key properties of (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol?
(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol has a molecular weight of 294.46 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol is sourced from PubChem (CID 170266079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).