4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol

C16H14S2 — CID 89070486

IUPAC4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol
SMILESSc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1
InChIInChI=1S/C16H14S2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12,17-18H/b3-1+,4-2+
InChIKeyZKMBJMOKCHAITE-ZPUQHVIOSA-N
MW270.42 g/mol
LogP4.99
Rot. Bonds3

About 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol

4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol (PubChem CID 89070486) has the molecular formula C16H14S2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol.

Molecular Properties

Compound Name4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol
PubChem CID89070486
Molecular FormulaC16H14S2
Molecular Weight270.42 g/mol
Exact Mass270.05
IUPAC Name4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol
SMILESSc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1
InChIInChI=1S/C16H14S2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12,17-18H/b3-1+,4-2+
InChIKeyZKMBJMOKCHAITE-ZPUQHVIOSA-N
XLogP4.99
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]benzenethiol
CID 89165670
4-[(1E,3E)-4-(4-ethylsulfanylphenyl)buta-1,3-dienyl]benzenethiol
CID 89257235
4-[(E)-2-pyridin-4-ylethenyl]benzenethiol
CID 142469132
4-[(1E,3E)-4-[4-[(1E,3E)-4-(4-aminophenyl)buta-1,3-dienyl]phenyl]buta-1,3-dienyl]aniline
CID 18428969
1-fluoro-4-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]benzene
CID 12032378
4-[(1E)-3-methylbuta-1,3-dienyl]benzenethiol
CID 142934935
1-chloro-4-(4-chlorobuta-1,3-dienyl)benzene
CID 73211746
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
(E)-3-[4-[(1E,3E,5E)-6-[4-[(E)-3-oxoprop-1-enyl]phenyl]hexa-1,3,5-trienyl]phenyl]prop-2-enal
CID 10427370
1-bromo-4-[6-(4-bromophenyl)hexa-1,3,5-trienyl]benzene
CID 85439739
4-[6-(4-hydroxyphenyl)hexa-1,3,5-trienyl]phenol
CID 73020850

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol?
The IUPAC name of 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol (CID 89070486) is 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol.
What is the SMILES notation for 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol?
The canonical SMILES for 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol is Sc1ccc(/C=C/C=C/c2ccc(S)cc2)cc1.
What is the InChIKey of 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol?
The InChIKey is ZKMBJMOKCHAITE-ZPUQHVIOSA-N. The full InChI is InChI=1S/C16H14S2/c17-15-9-5-13(6-10-15)3-1-2-4-14-7-11-16(18)12-8-14/h1-12,17-18H/b3-1+,4-2+.
What are the key properties of 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol?
4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol has a molecular weight of 270.42 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-4-(4-sulfanylphenyl)buta-1,3-dienyl]benzenethiol is sourced from PubChem (CID 89070486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).