2-(3-methylbutylsulfinyl)pentanoic acid

C10H20O3S — CID 107753421

IUPAC2-(3-methylbutylsulfinyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)CCC(C)C
InChIInChI=1S/C10H20O3S/c1-4-5-9(10(11)12)14(13)7-6-8(2)3/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyXNSNCQULBXMNMH-UHFFFAOYSA-N
MW220.33 g/mol
LogP2.03
Rot. Bonds7

About 2-(3-methylbutylsulfinyl)pentanoic acid

2-(3-methylbutylsulfinyl)pentanoic acid (PubChem CID 107753421) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is 2-(3-methylbutylsulfinyl)pentanoic acid.

Molecular Properties

Compound Name2-(3-methylbutylsulfinyl)pentanoic acid
PubChem CID107753421
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name2-(3-methylbutylsulfinyl)pentanoic acid
SMILESCCCC(C(=O)O)S(=O)CCC(C)C
InChIInChI=1S/C10H20O3S/c1-4-5-9(10(11)12)14(13)7-6-8(2)3/h8-9H,4-7H2,1-3H3,(H,11,12)
InChIKeyXNSNCQULBXMNMH-UHFFFAOYSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-(3-methylbutylsulfinyl)pentanoate
CID 107753438
ethyl 2-(3-methylbutylsulfinyl)butanoate
CID 107753433
2-propylsulfinylbutanoic acid
CID 61304744
3-amino-2-butylsulfinylpropanoic acid
CID 64686495
2-octylsulfinylbutanoic acid
CID 105355416
2-(3,4-dichlorophenyl)sulfinylpentanoic acid
CID 83049975
butanoic acid;2-methylpentane
CID 87252946
acetic acid;deuteriomethane;2-methylpentane
CID 158669064
CID 159174397
CID 159174397
ethyl 2-(3-methoxypropylsulfinyl)pentanoate
CID 83049773
methane;2-methylpentane;propane
CID 161026516
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfinylbutanoic acid
CID 105355710

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfinyl)pentanoic acid?
The IUPAC name of 2-(3-methylbutylsulfinyl)pentanoic acid (CID 107753421) is 2-(3-methylbutylsulfinyl)pentanoic acid.
What is the SMILES notation for 2-(3-methylbutylsulfinyl)pentanoic acid?
The canonical SMILES for 2-(3-methylbutylsulfinyl)pentanoic acid is CCCC(C(=O)O)S(=O)CCC(C)C.
What is the InChIKey of 2-(3-methylbutylsulfinyl)pentanoic acid?
The InChIKey is XNSNCQULBXMNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-5-9(10(11)12)14(13)7-6-8(2)3/h8-9H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-(3-methylbutylsulfinyl)pentanoic acid?
2-(3-methylbutylsulfinyl)pentanoic acid has a molecular weight of 220.33 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfinyl)pentanoic acid is sourced from PubChem (CID 107753421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).