2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid

C11H22O4S — CID 106727780

IUPAC2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
SMILESCC(C)C(CCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H22O4S/c1-8(2)9(10(12)13)6-7-16(14,15)11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,13)
InChIKeyGJNSSNYQHKVDOK-UHFFFAOYSA-N
MW250.36 g/mol
LogP1.95
Rot. Bonds5

About 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid

2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid (PubChem CID 106727780) has the molecular formula C11H22O4S and a molecular weight of 250.36 g/mol. Its IUPAC name is 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
PubChem CID106727780
Molecular FormulaC11H22O4S
Molecular Weight250.36 g/mol
Exact Mass250.12
IUPAC Name2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid
SMILESCC(C)C(CCS(=O)(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H22O4S/c1-8(2)9(10(12)13)6-7-16(14,15)11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,13)
InChIKeyGJNSSNYQHKVDOK-UHFFFAOYSA-N
XLogP1.95
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-tert-butylsulfonylethyl)pentanoic acid
CID 106727777
5-ethylsulfonyl-2-propan-2-ylpentanoic acid
CID 65098306
2-(2-aminoethyl)-4-tert-butylsulfonylbutanoic acid
CID 106736073
4-tert-butylsulfonyl-2-methoxycarbonylbutanoic acid
CID 106736002
2-(2-tert-butylsulfonylethoxy)propanoic acid
CID 106721813
2-(2-tert-butylsulfonylethylsulfinyl)propanoic acid
CID 106728522
3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
CID 106721869
6-tert-butylsulfonyl-4-methylhexan-2-ol
CID 106732458
ethane;2-propan-2-ylpentanoic acid
CID 175540570
2-methyl-2-(3-methylbutylsulfonyl)propanoic acid
CID 59253211
3-(2-tert-butylsulfonylethyl)-5-chloropentan-2-one
CID 106729211
2-(2-tert-butylsulfonylethyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 106730297

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid (CID 106727780) is 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid is CC(C)C(CCS(=O)(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid?
The InChIKey is GJNSSNYQHKVDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4S/c1-8(2)9(10(12)13)6-7-16(14,15)11(3,4)5/h8-9H,6-7H2,1-5H3,(H,12,13).
What are the key properties of 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid?
2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid has a molecular weight of 250.36 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylsulfonylethyl)-3-methylbutanoic acid is sourced from PubChem (CID 106727780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).