2-propylsulfanylbut-2-enoic acid

C7H12O2S — CID 154156155

IUPAC2-propylsulfanylbut-2-enoic acid
SMILESCC=C(SCCC)C(=O)O
InChIInChI=1S/C7H12O2S/c1-3-5-10-6(4-2)7(8)9/h4H,3,5H2,1-2H3,(H,8,9)
InChIKeyZUMSVDDHWRJXEV-UHFFFAOYSA-N
MW160.24 g/mol
LogP2.12
Rot. Bonds4

About 2-propylsulfanylbut-2-enoic acid

2-propylsulfanylbut-2-enoic acid (PubChem CID 154156155) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is 2-propylsulfanylbut-2-enoic acid.

Molecular Properties

Compound Name2-propylsulfanylbut-2-enoic acid
PubChem CID154156155
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Name2-propylsulfanylbut-2-enoic acid
SMILESCC=C(SCCC)C(=O)O
InChIInChI=1S/C7H12O2S/c1-3-5-10-6(4-2)7(8)9/h4H,3,5H2,1-2H3,(H,8,9)
InChIKeyZUMSVDDHWRJXEV-UHFFFAOYSA-N
XLogP2.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-propylsulfanylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(carboxymethylsulfanyl)but-2-enoic acid
CID 156768284
bis(propylsulfanyl)methanone
CID 536266
CID 50923072
CID 50923072
S-propyl N,N-dimethylcarbamothioate
CID 13228568
S-propyl carbamothioate;dihydrochloride
CID 88720488
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
S-propyl 2-amino-2-methylpropanethioate;hydrochloride
CID 140881808
acetic acid;(E)-hex-2-ene
CID 174958018
2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
CID 174776322
sodium hydroxy(propylsulfanylcarbonyl)phosphinate
CID 23676696
(Z)-N-methyl-1-propylsulfanylpent-1-en-1-amine
CID 163658089
2-ethylsulfanyl-3-phenylprop-2-enoic acid
CID 57205662

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanylbut-2-enoic acid?
The IUPAC name of 2-propylsulfanylbut-2-enoic acid (CID 154156155) is 2-propylsulfanylbut-2-enoic acid.
What is the SMILES notation for 2-propylsulfanylbut-2-enoic acid?
The canonical SMILES for 2-propylsulfanylbut-2-enoic acid is CC=C(SCCC)C(=O)O.
What is the InChIKey of 2-propylsulfanylbut-2-enoic acid?
The InChIKey is ZUMSVDDHWRJXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-3-5-10-6(4-2)7(8)9/h4H,3,5H2,1-2H3,(H,8,9).
What are the key properties of 2-propylsulfanylbut-2-enoic acid?
2-propylsulfanylbut-2-enoic acid has a molecular weight of 160.24 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanylbut-2-enoic acid is sourced from PubChem (CID 154156155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).