4-(2-methylbutylsulfinyl)butanoic acid

C9H18O3S — CID 107753321

IUPAC4-(2-methylbutylsulfinyl)butanoic acid
SMILESCCC(C)CS(=O)CCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-3-8(2)7-13(12)6-4-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyWQFBKSCWMPXENW-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.65
Rot. Bonds7

About 4-(2-methylbutylsulfinyl)butanoic acid

4-(2-methylbutylsulfinyl)butanoic acid (PubChem CID 107753321) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4-(2-methylbutylsulfinyl)butanoic acid.

Molecular Properties

Compound Name4-(2-methylbutylsulfinyl)butanoic acid
PubChem CID107753321
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4-(2-methylbutylsulfinyl)butanoic acid
SMILESCCC(C)CS(=O)CCCC(=O)O
InChIInChI=1S/C9H18O3S/c1-3-8(2)7-13(12)6-4-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyWQFBKSCWMPXENW-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

5-(2-methylpropylsulfinyl)pentanoic acid
CID 61304363
3-(2-methylpentylsulfinyl)propanoic acid
CID 62266783
(18R)-18-methylicosanoic acid
CID 71587706
4-[2-(3-methylbutoxy)-2-oxoethyl]sulfinylbutanoic acid
CID 123123218
8-methyl-7-oxodecanoic acid
CID 121216549
4-(diethylcarbamoylsulfinyl)butanoic acid
CID 163386148
bis(hexanedioic acid);propane-1,1-diol
CID 157289592
2-acetamido-3-(2-methylbutylsulfinyl)propanoic acid
CID 107753296
4-[2-methylbutyl(propan-2-yl)amino]butanoic acid
CID 62105886
ethane-1,1-diol;hexanedioic acid
CID 160553867
ethyl 5-(2-methylbutylsulfinyl)-4-oxopentanoate
CID 107767867
carbonic acid;3-methylpentane
CID 173481374

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylsulfinyl)butanoic acid?
The IUPAC name of 4-(2-methylbutylsulfinyl)butanoic acid (CID 107753321) is 4-(2-methylbutylsulfinyl)butanoic acid.
What is the SMILES notation for 4-(2-methylbutylsulfinyl)butanoic acid?
The canonical SMILES for 4-(2-methylbutylsulfinyl)butanoic acid is CCC(C)CS(=O)CCCC(=O)O.
What is the InChIKey of 4-(2-methylbutylsulfinyl)butanoic acid?
The InChIKey is WQFBKSCWMPXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-3-8(2)7-13(12)6-4-5-9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 4-(2-methylbutylsulfinyl)butanoic acid?
4-(2-methylbutylsulfinyl)butanoic 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 4-(2-methylbutylsulfinyl)butanoic acid is sourced from PubChem (CID 107753321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).