4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol

C14H16S — CID 126490332

IUPAC4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol
SMILESC=C(C(/C=C\C)=C/C)c1ccc(S)cc1
InChIInChI=1S/C14H16S/c1-4-6-12(5-2)11(3)13-7-9-14(15)10-8-13/h4-10,15H,3H2,1-2H3/b6-4-,12-5+
InChIKeyKQOBYIVOVDDFSN-GLNLJRCCSA-N
MW216.35 g/mol
LogP4.51
Rot. Bonds3

About 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol

4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol (PubChem CID 126490332) has the molecular formula C14H16S and a molecular weight of 216.35 g/mol. Its IUPAC name is 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol.

Molecular Properties

Compound Name4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol
PubChem CID126490332
Molecular FormulaC14H16S
Molecular Weight216.35 g/mol
Exact Mass216.10
IUPAC Name4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol
SMILESC=C(C(/C=C\C)=C/C)c1ccc(S)cc1
InChIInChI=1S/C14H16S/c1-4-6-12(5-2)11(3)13-7-9-14(15)10-8-13/h4-10,15H,3H2,1-2H3/b6-4-,12-5+
InChIKeyKQOBYIVOVDDFSN-GLNLJRCCSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol?
The IUPAC name of 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol (CID 126490332) is 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol.
What is the SMILES notation for 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol?
The canonical SMILES for 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol is C=C(C(/C=C\C)=C/C)c1ccc(S)cc1.
What is the InChIKey of 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol?
The InChIKey is KQOBYIVOVDDFSN-GLNLJRCCSA-N. The full InChI is InChI=1S/C14H16S/c1-4-6-12(5-2)11(3)13-7-9-14(15)10-8-13/h4-10,15H,3H2,1-2H3/b6-4-,12-5+.
What are the key properties of 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol?
4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol has a molecular weight of 216.35 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,4Z)-3-ethylidenehexa-1,4-dien-2-yl]benzenethiol is sourced from PubChem (CID 126490332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).