2-benzylsulfinyl-3-methylbutanoic acid

C12H16O3S — CID 61303941

IUPAC2-benzylsulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccccc1
InChIInChI=1S/C12H16O3S/c1-9(2)11(12(13)14)16(15)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChIKeyNQWZOQRLVTTYEV-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.04
Rot. Bonds5

About 2-benzylsulfinyl-3-methylbutanoic acid

2-benzylsulfinyl-3-methylbutanoic acid (PubChem CID 61303941) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-benzylsulfinyl-3-methylbutanoic acid.

Molecular Properties

Compound Name2-benzylsulfinyl-3-methylbutanoic acid
PubChem CID61303941
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-benzylsulfinyl-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)S(=O)Cc1ccccc1
InChIInChI=1S/C12H16O3S/c1-9(2)11(12(13)14)16(15)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChIKeyNQWZOQRLVTTYEV-UHFFFAOYSA-N
XLogP2.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

butan-2-ylsulfinylmethylbenzene
CID 13450422
2-[(5-ethylthiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355942
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
CID 107885678
2-(benzenesulfinyl)-3-methylbutanoic acid
CID 61304717
2-[(5-chlorothiophen-2-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355772
2-benzylsulfinyl-1-phenylbutan-1-one
CID 64640654
3-methyl-2-(1,3-thiazol-2-ylmethylsulfinyl)butanoic acid
CID 105355817
2-[(3-fluorophenyl)methylsulfinyl]propanoic acid
CID 60981912
4-(1-phenylethylsulfinylmethyl)benzoic acid
CID 123106924
ethyl 2-benzylsulfinylpentanoate
CID 83049453
3-methyl-2-[2-(2-nitrophenyl)ethylsulfinyl]butanoic acid
CID 105355842
(2S)-2-[(R)-benzylsulfinyl]-N-(2-fluorophenyl)propanamide
CID 95169350

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfinyl-3-methylbutanoic acid?
The IUPAC name of 2-benzylsulfinyl-3-methylbutanoic acid (CID 61303941) is 2-benzylsulfinyl-3-methylbutanoic acid.
What is the SMILES notation for 2-benzylsulfinyl-3-methylbutanoic acid?
The canonical SMILES for 2-benzylsulfinyl-3-methylbutanoic acid is CC(C)C(C(=O)O)S(=O)Cc1ccccc1.
What is the InChIKey of 2-benzylsulfinyl-3-methylbutanoic acid?
The InChIKey is NQWZOQRLVTTYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9(2)11(12(13)14)16(15)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14).
What are the key properties of 2-benzylsulfinyl-3-methylbutanoic acid?
2-benzylsulfinyl-3-methylbutanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfinyl-3-methylbutanoic acid is sourced from PubChem (CID 61303941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).