3-(2-methylpentylsulfinyl)propanoic acid

C9H18O3S — CID 62266783

IUPAC3-(2-methylpentylsulfinyl)propanoic acid
SMILESCCCC(C)CS(=O)CCC(=O)O
InChIInChI=1S/C9H18O3S/c1-3-4-8(2)7-13(12)6-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyIKRHGMWTNYQWMN-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.65
Rot. Bonds7

About 3-(2-methylpentylsulfinyl)propanoic acid

3-(2-methylpentylsulfinyl)propanoic acid (PubChem CID 62266783) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3-(2-methylpentylsulfinyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methylpentylsulfinyl)propanoic acid
PubChem CID62266783
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3-(2-methylpentylsulfinyl)propanoic acid
SMILESCCCC(C)CS(=O)CCC(=O)O
InChIInChI=1S/C9H18O3S/c1-3-4-8(2)7-13(12)6-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyIKRHGMWTNYQWMN-UHFFFAOYSA-N
XLogP1.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-3-(2-methylpentylsulfinyl)propanoic acid
CID 64915156
4-(2-methylbutylsulfinyl)butanoic acid
CID 107753321
4,8-dimethylundecanoic acid
CID 25230729
methyl 2-methyl-3-(2-methylpentylsulfinyl)propanoate
CID 66114904
2-methyl-2-(2-methylpentylsulfinyl)propanoic acid
CID 81227544
(3S,5R)-3,5-dimethyloctanoic acid
CID 175942531
5-(2-methylpropylsulfinyl)pentanoic acid
CID 61304363
2-aminoacetic acid;4-methylheptane
CID 143106228
butanoic acid;2-methylpentane
CID 87252946
3-acetylsulfinylpropanoic acid
CID 57083850
3-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfinylpropanoic acid
CID 61489147
butanedioic acid;butane-1,1-diol;2-hydroxypropanoic acid
CID 175297548

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentylsulfinyl)propanoic acid?
The IUPAC name of 3-(2-methylpentylsulfinyl)propanoic acid (CID 62266783) is 3-(2-methylpentylsulfinyl)propanoic acid.
What is the SMILES notation for 3-(2-methylpentylsulfinyl)propanoic acid?
The canonical SMILES for 3-(2-methylpentylsulfinyl)propanoic acid is CCCC(C)CS(=O)CCC(=O)O.
What is the InChIKey of 3-(2-methylpentylsulfinyl)propanoic acid?
The InChIKey is IKRHGMWTNYQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-4-8(2)7-13(12)6-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 3-(2-methylpentylsulfinyl)propanoic acid?
3-(2-methylpentylsulfinyl)propanoic acid has a molecular weight of 206.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentylsulfinyl)propanoic acid is sourced from PubChem (CID 62266783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).