ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol

C17H26S — CID 143899348

IUPACethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C/C)c1ccccc1.CC.CC
InChIInChI=1S/C13H14S.2C2H6/c1-3-12(10-9-11(2)14)13-7-5-4-6-8-13;2*1-2/h3-10,14H,2H2,1H3;2*1-2H3/b10-9-,12-3+;;
InChIKeyIEVZJZGUBHIKBF-DAMSXLNMSA-N
MW262.46 g/mol
LogP6.14
Rot. Bonds3

About ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol

ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol (PubChem CID 143899348) has the molecular formula C17H26S and a molecular weight of 262.46 g/mol. Its IUPAC name is ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol.

Molecular Properties

Compound Nameethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol
PubChem CID143899348
Molecular FormulaC17H26S
Molecular Weight262.46 g/mol
Exact Mass262.18
IUPAC Nameethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol
SMILESC=C(S)/C=C\C(=C/C)c1ccccc1.CC.CC
InChIInChI=1S/C13H14S.2C2H6/c1-3-12(10-9-11(2)14)13-7-5-4-6-8-13;2*1-2/h3-10,14H,2H2,1H3;2*1-2H3/b10-9-,12-3+;;
InChIKeyIEVZJZGUBHIKBF-DAMSXLNMSA-N
XLogP6.14
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.46
LogP ≤ 56.14
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'}

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Related Compounds

[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
ethane;[(3Z)-penta-1,3-dien-2-yl]benzene
CID 142853648
ethane;(3Z,5E)-5-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)hepta-1,3,5-triene-2-thiol
CID 143899339
2-phenylbut-2-enal;hydrate
CID 172778769
N-[4-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]phenyl]-4-phenylaniline
CID 156827248
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
(2E,4E,7E,9Z)-5-ethenyl-6-methylidene-8-phenylundeca-2,4,7,9-tetraene-3-thiol
CID 170266079
1-[(1E,3Z)-3-phenylpenta-1,3-dienyl]pyrazole
CID 135061835
ethane;1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-phenylbenzene
CID 165141604
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
methylidene-[(2E,4E)-4-phenylhexa-2,4-dien-2-yl]phosphane
CID 163826949

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol?
The IUPAC name of ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol (CID 143899348) is ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol.
What is the SMILES notation for ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol?
The canonical SMILES for ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol is C=C(S)/C=C\C(=C/C)c1ccccc1.CC.CC.
What is the InChIKey of ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol?
The InChIKey is IEVZJZGUBHIKBF-DAMSXLNMSA-N. The full InChI is InChI=1S/C13H14S.2C2H6/c1-3-12(10-9-11(2)14)13-7-5-4-6-8-13;2*1-2/h3-10,14H,2H2,1H3;2*1-2H3/b10-9-,12-3+;;.
What are the key properties of ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol?
ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol has a molecular weight of 262.46 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z,5E)-5-phenylhepta-1,3,5-triene-2-thiol is sourced from PubChem (CID 143899348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).