(2R)-3-butylsulfanyl-2-methylpropanoic acid

C8H16O2S — CID 159374955

IUPAC(2R)-3-butylsulfanyl-2-methylpropanoic acid
SMILESCCCCSC[C@H](C)C(=O)O
InChIInChI=1S/C8H16O2S/c1-3-4-5-11-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
InChIKeyXQBVFZHNYYWLQY-ZETCQYMHSA-N
MW176.28 g/mol
LogP2.24
Rot. Bonds6

About (2R)-3-butylsulfanyl-2-methylpropanoic acid

(2R)-3-butylsulfanyl-2-methylpropanoic acid (PubChem CID 159374955) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (2R)-3-butylsulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-3-butylsulfanyl-2-methylpropanoic acid
PubChem CID159374955
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(2R)-3-butylsulfanyl-2-methylpropanoic acid
SMILESCCCCSC[C@H](C)C(=O)O
InChIInChI=1S/C8H16O2S/c1-3-4-5-11-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
InChIKeyXQBVFZHNYYWLQY-ZETCQYMHSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
CID 64916087
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
CID 64916286
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258

Frequently Asked Questions

What is the IUPAC name of (2R)-3-butylsulfanyl-2-methylpropanoic acid?
The IUPAC name of (2R)-3-butylsulfanyl-2-methylpropanoic acid (CID 159374955) is (2R)-3-butylsulfanyl-2-methylpropanoic acid.
What is the SMILES notation for (2R)-3-butylsulfanyl-2-methylpropanoic acid?
The canonical SMILES for (2R)-3-butylsulfanyl-2-methylpropanoic acid is CCCCSC[C@H](C)C(=O)O.
What is the InChIKey of (2R)-3-butylsulfanyl-2-methylpropanoic acid?
The InChIKey is XQBVFZHNYYWLQY-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-5-11-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1.
What are the key properties of (2R)-3-butylsulfanyl-2-methylpropanoic acid?
(2R)-3-butylsulfanyl-2-methylpropanoic acid has a molecular weight of 176.28 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-butylsulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 159374955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).