(2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol

C14H16S — CID 144560586

IUPAC(2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol
SMILESC=C/C=C\C(Cc1ccccc1)=C(/C)S
InChIInChI=1S/C14H16S/c1-3-4-10-14(12(2)15)11-13-8-6-5-7-9-13/h3-10,15H,1,11H2,2H3/b10-4-,14-12-
InChIKeyBMVRXYYKLOVALI-XMTSMWLVSA-N
MW216.35 g/mol
LogP4.18
Rot. Bonds4

About (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol

(2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol (PubChem CID 144560586) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol.

Molecular Properties

Compound Name(2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol
PubChem CID144560586
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name(2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol
SMILESC=C/C=C\C(Cc1ccccc1)=C(/C)S
InChIInChI=1S/C14H16S/c1-3-4-10-14(12(2)15)11-13-8-6-5-7-9-13/h3-10,15H,1,11H2,2H3/b10-4-,14-12-
InChIKeyBMVRXYYKLOVALI-XMTSMWLVSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.18
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

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azane;ethylbenzene;(3Z)-7-methyl-5-methylideneocta-1,3,7-triene
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[(1E,3Z)-2-methylhexa-1,3,5-trienyl]benzene
CID 143291688
ethylbenzene;(3Z)-5-methylideneocta-1,3-diene
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2,3-bis(ethenyl)penta-2,4-dienylbenzene
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(3-chloro-2-methylprop-2-enyl)benzene
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(NE)-N-(2-benzyl-3-methylbut-2-enylidene)hydroxylamine
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azane;(3-fluoro-2-methylprop-2-enyl)benzene
CID 70515624
(2-methyl-3-phenylprop-1-enyl)benzene
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CID 144720057

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol?
The IUPAC name of (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol (CID 144560586) is (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol.
What is the SMILES notation for (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol?
The canonical SMILES for (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol is C=C/C=C\C(Cc1ccccc1)=C(/C)S.
What is the InChIKey of (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol?
The InChIKey is BMVRXYYKLOVALI-XMTSMWLVSA-N. The full InChI is InChI=1S/C14H16S/c1-3-4-10-14(12(2)15)11-13-8-6-5-7-9-13/h3-10,15H,1,11H2,2H3/b10-4-,14-12-.
What are the key properties of (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol?
(2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol has a molecular weight of 216.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-benzylhepta-2,4,6-triene-2-thiol is sourced from PubChem (CID 144560586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).