3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid

C9H15NO2S — CID 64916087

IUPAC3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCCCCC#N)C(=O)O
InChIInChI=1S/C9H15NO2S/c1-8(9(11)12)7-13-6-4-2-3-5-10/h8H,2-4,6-7H2,1H3,(H,11,12)
InChIKeyPIXLTPGBJRYVJM-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.13
Rot. Bonds7

About 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid

3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid (PubChem CID 64916087) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
PubChem CID64916087
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid
SMILESCC(CSCCCCC#N)C(=O)O
InChIInChI=1S/C9H15NO2S/c1-8(9(11)12)7-13-6-4-2-3-5-10/h8H,2-4,6-7H2,1H3,(H,11,12)
InChIKeyPIXLTPGBJRYVJM-UHFFFAOYSA-N
XLogP2.13
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
3-[3-(dimethylamino)propylsulfanyl]-2-methylpropanoic acid
CID 114524661
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290
2-methyl-3-(3-pyrrolidin-1-ylpropylsulfanyl)propanoic acid
CID 64916286
1-(2-cyanoethylsulfanyl)propan-2-ylcarbamic acid
CID 130237273
(2S)-3-(carboxymethylsulfanyl)-2-methylpropanoic acid
CID 88779681
S-(10-cyanodecyl) ethanethioate
CID 538176
3-[2-(diethylamino)ethylsulfanyl]-2-methylpropanoic acid
CID 64914311
3-(2-tert-butylsulfonylethylsulfanyl)-2-methylpropanoic acid
CID 106721869
2-methyl-3-(2-phenylethylsulfanyl)propanoic acid
CID 64916880
5-(2-methylpropylsulfanyl)pentanoic acid
CID 28982152

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid (CID 64916087) is 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid is CC(CSCCCCC#N)C(=O)O.
What is the InChIKey of 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid?
The InChIKey is PIXLTPGBJRYVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-8(9(11)12)7-13-6-4-2-3-5-10/h8H,2-4,6-7H2,1H3,(H,11,12).
What are the key properties of 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid?
3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid has a molecular weight of 201.29 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanobutylsulfanyl)-2-methylpropanoic acid is sourced from PubChem (CID 64916087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).