4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid

C14H18O2S — CID 170479159

IUPAC4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C=CCCS)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)6-3-5-13-9-7-12(8-10-13)4-1-2-11-17/h1,4,7-10,17H,2-3,5-6,11H2,(H,15,16)
InChIKeyZEYNXJXEPUMBGK-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.43
Rot. Bonds7

About 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid

4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid (PubChem CID 170479159) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
PubChem CID170479159
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1ccc(C=CCCS)cc1
InChIInChI=1S/C14H18O2S/c15-14(16)6-3-5-13-9-7-12(8-10-13)4-1-2-11-17/h1,4,7-10,17H,2-3,5-6,11H2,(H,15,16)
InChIKeyZEYNXJXEPUMBGK-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-hydroxybut-1-enyl)phenyl]butanoic acid
CID 170477380
5-[4-(6-aminohex-1-enyl)phenyl]pentanoic acid
CID 54326836
4-oxo-4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid
CID 170479249
3-[4-(4-hydroxybut-1-enyl)phenyl]propanoic acid
CID 170477084
4-(4-hexylphenyl)but-3-ene-1-thiol
CID 170479144
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
(E)-6-(4-bromophenyl)hex-5-enoic acid
CID 14939379
6-(4-cyanophenyl)hex-5-enoic acid
CID 54023642
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
(E)-4-(4-butylphenyl)but-3-enoic acid
CID 95442446
(E)-6-(4-tert-butylphenyl)hex-5-enoic acid
CID 95457618

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
The IUPAC name of 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid (CID 170479159) is 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
The canonical SMILES for 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid is O=C(O)CCCc1ccc(C=CCCS)cc1.
What is the InChIKey of 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
The InChIKey is ZEYNXJXEPUMBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c15-14(16)6-3-5-13-9-7-12(8-10-13)4-1-2-11-17/h1,4,7-10,17H,2-3,5-6,11H2,(H,15,16).
What are the key properties of 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid?
4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid has a molecular weight of 250.36 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-sulfanylbut-1-enyl)phenyl]butanoic acid is sourced from PubChem (CID 170479159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).