2-(3-methylbut-2-enylsulfanyl)propanoic acid

C8H14O2S — CID 12631137

IUPAC2-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILESCC(C)=CCSC(C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-6(2)4-5-11-7(3)8(9)10/h4,7H,5H2,1-3H3,(H,9,10)
InChIKeyPKGRXWFILUGAEO-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.16
Rot. Bonds4

About 2-(3-methylbut-2-enylsulfanyl)propanoic acid

2-(3-methylbut-2-enylsulfanyl)propanoic acid (PubChem CID 12631137) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(3-methylbut-2-enylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-(3-methylbut-2-enylsulfanyl)propanoic acid
PubChem CID12631137
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-(3-methylbut-2-enylsulfanyl)propanoic acid
SMILESCC(C)=CCSC(C)C(=O)O
InChIInChI=1S/C8H14O2S/c1-6(2)4-5-11-7(3)8(9)10/h4,7H,5H2,1-3H3,(H,9,10)
InChIKeyPKGRXWFILUGAEO-UHFFFAOYSA-N
XLogP2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-methylbut-2-enylsulfanyl)-3-phenylpropanoic acid
CID 93324649
methyl 3-(3-methylbut-2-enylsulfanyl)butanoate
CID 66113734
2-(2-chloro-2-oxoethyl)sulfanylpropanoic acid
CID 19096863
CID 161199822
CID 161199822
2-methyl-4-propan-2-ylsulfanylbut-2-enoic acid
CID 77074797
2-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471334
2-(2-hydroxy-2-methylpropyl)sulfanylpropanoic acid
CID 60886282
2-(1-hydroxyethyl)-5-methylhex-4-enoic acid
CID 175148500
(3R)-3-hydroxy-2,6-dimethylhept-5-enoic acid
CID 87960704
2-dotriacontylsulfanylpropanoic acid
CID 175148208
(2S)-2-acetylsulfanylpropanoic acid
CID 10920663
S-(6-methylhept-5-en-2-yl) ethanethioate
CID 10559479

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enylsulfanyl)propanoic acid?
The IUPAC name of 2-(3-methylbut-2-enylsulfanyl)propanoic acid (CID 12631137) is 2-(3-methylbut-2-enylsulfanyl)propanoic acid.
What is the SMILES notation for 2-(3-methylbut-2-enylsulfanyl)propanoic acid?
The canonical SMILES for 2-(3-methylbut-2-enylsulfanyl)propanoic acid is CC(C)=CCSC(C)C(=O)O.
What is the InChIKey of 2-(3-methylbut-2-enylsulfanyl)propanoic acid?
The InChIKey is PKGRXWFILUGAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-6(2)4-5-11-7(3)8(9)10/h4,7H,5H2,1-3H3,(H,9,10).
What are the key properties of 2-(3-methylbut-2-enylsulfanyl)propanoic acid?
2-(3-methylbut-2-enylsulfanyl)propanoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enylsulfanyl)propanoic acid is sourced from PubChem (CID 12631137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).