ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol

C15H20S — CID 142853593

IUPACethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol
SMILESC/C=C/C=C(S)/C=C/c1ccccc1.CC
InChIInChI=1S/C13H14S.C2H6/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12;1-2/h2-11,14H,1H3;1-2H3/b3-2+,11-10+,13-9-;
InChIKeyMSGFXMDKSSZBGL-HRMVZVCOSA-N
MW232.39 g/mol
LogP5.12
Rot. Bonds3

About ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol

ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol (PubChem CID 142853593) has the molecular formula C15H20S and a molecular weight of 232.39 g/mol. Its IUPAC name is ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol.

Molecular Properties

Compound Nameethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol
PubChem CID142853593
Molecular FormulaC15H20S
Molecular Weight232.39 g/mol
Exact Mass232.13
IUPAC Nameethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol
SMILESC/C=C/C=C(S)/C=C/c1ccccc1.CC
InChIInChI=1S/C13H14S.C2H6/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12;1-2/h2-11,14H,1H3;1-2H3/b3-2+,11-10+,13-9-;
InChIKeyMSGFXMDKSSZBGL-HRMVZVCOSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.39
LogP ≤ 55.12
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 ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-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;(2E,4Z)-hexa-2,4-diene-2-thiol;toluene
CID 142555461
ethane;[(Z)-prop-1-enyl]benzene
CID 90831801
ethane;methanamine;(E)-3-phenylprop-2-enoic acid
CID 142207731
(3-methyl-6-phenylhexa-1,3,5-trienyl)benzene
CID 618811
[(1Z,3Z)-3-bromopenta-1,3-dienyl]benzene
CID 143617374
CID 157355117
CID 157355117
ethane;ethene;(1E,5Z)-4-methylidene-1-phenylhepta-1,5-dien-3-one
CID 142259373
2-methylprop-1-ene;prop-1-enylbenzene
CID 159398711
4-methylpenta-1,3-dienylbenzene
CID 3614395
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-N,N-dimethyl-3-phenylprop-2-eneselenoamide
CID 11096649
[(3E)-3-tert-butylpenta-1,3-dienyl]benzene
CID 144969758

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol?
The IUPAC name of ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol (CID 142853593) is ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol.
What is the SMILES notation for ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol?
The canonical SMILES for ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol is C/C=C/C=C(S)/C=C/c1ccccc1.CC.
What is the InChIKey of ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol?
The InChIKey is MSGFXMDKSSZBGL-HRMVZVCOSA-N. The full InChI is InChI=1S/C13H14S.C2H6/c1-2-3-9-13(14)11-10-12-7-5-4-6-8-12;1-2/h2-11,14H,1H3;1-2H3/b3-2+,11-10+,13-9-;.
What are the key properties of ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol?
ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol has a molecular weight of 232.39 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z,5E)-1-phenylhepta-1,3,5-triene-3-thiol is sourced from PubChem (CID 142853593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).