2-propylsulfinylbutanoic acid

C7H14O3S — CID 61304744

IUPAC2-propylsulfinylbutanoic acid
SMILESCCCS(=O)C(CC)C(=O)O
InChIInChI=1S/C7H14O3S/c1-3-5-11(10)6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyJUMJGEAPTHBQCC-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.01
Rot. Bonds5

About 2-propylsulfinylbutanoic acid

2-propylsulfinylbutanoic acid (PubChem CID 61304744) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-propylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-propylsulfinylbutanoic acid
PubChem CID61304744
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-propylsulfinylbutanoic acid
SMILESCCCS(=O)C(CC)C(=O)O
InChIInChI=1S/C7H14O3S/c1-3-5-11(10)6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyJUMJGEAPTHBQCC-UHFFFAOYSA-N
XLogP1.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-octylsulfinylbutanoic acid
CID 105355416
2-(3-ethylsulfonylpropylsulfinyl)butanoic acid
CID 105355506
2-[2-(trifluoromethylsulfanyl)ethylsulfinyl]butanoic acid
CID 105355540
2-[2-(trifluoromethoxy)ethylsulfinyl]butanoic acid
CID 105355643
2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]butanoic acid
CID 105355513
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
CID 105355710
2-[(2R)-2-amino-2-carboxyethyl]sulfinylbutanoic acid
CID 153344560
2-(3-methylbutylsulfinyl)pentanoic acid
CID 107753421
3-amino-2-butylsulfinylpropanoic acid
CID 64686495
2-(2-pyridin-2-ylethylsulfinyl)butanoic acid
CID 105355671
2-(difluoromethylsulfinyl)butanoic acid
CID 105355652
2-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]sulfinylbutanoic acid
CID 105355585

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfinylbutanoic acid?
The IUPAC name of 2-propylsulfinylbutanoic acid (CID 61304744) is 2-propylsulfinylbutanoic acid.
What is the SMILES notation for 2-propylsulfinylbutanoic acid?
The canonical SMILES for 2-propylsulfinylbutanoic acid is CCCS(=O)C(CC)C(=O)O.
What is the InChIKey of 2-propylsulfinylbutanoic acid?
The InChIKey is JUMJGEAPTHBQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-3-5-11(10)6(4-2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-propylsulfinylbutanoic acid?
2-propylsulfinylbutanoic acid has a molecular weight of 178.25 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfinylbutanoic acid is sourced from PubChem (CID 61304744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).