3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid

C10H15NO2S2 — CID 134565525

IUPAC3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid
SMILESCC(C#N)(CC(=O)O)SC(=S)C(C)(C)C
InChIInChI=1S/C10H15NO2S2/c1-9(2,3)8(14)15-10(4,6-11)5-7(12)13/h5H2,1-4H3,(H,12,13)
InChIKeyXSIJMWOTVNYCDP-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.85
Rot. Bonds3

About 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid

3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid (PubChem CID 134565525) has the molecular formula C10H15NO2S2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid
PubChem CID134565525
Molecular FormulaC10H15NO2S2
Molecular Weight245.37 g/mol
Exact Mass245.05
IUPAC Name3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid
SMILESCC(C#N)(CC(=O)O)SC(=S)C(C)(C)C
InChIInChI=1S/C10H15NO2S2/c1-9(2,3)8(14)15-10(4,6-11)5-7(12)13/h5H2,1-4H3,(H,12,13)
InChIKeyXSIJMWOTVNYCDP-UHFFFAOYSA-N
XLogP2.85
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-(2,2,5,5-tetramethylhexylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 146188350
4-butylsulfanylcarbonylsulfanyl-4-cyanopentanoic acid
CID 141377710
4-cyano-4-(2-methylbutylsulfanylcarbothioylsulfanyl)pentanoic acid
CID 118283332
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
4-cyano-4-(cyclohexa-1,5-diene-1-carbothioylsulfanyl)pentanoic acid
CID 156546450
2-ethylsulfanylcarbothioylsulfanyl-5-hydroxy-2-methylhex-5-enenitrile
CID 146188670
sulfanyl 4-cyano-4-tridecanethioylsulfanylpentanoate
CID 175570418
3,3,3-trichloropropanoic acid;hydrate
CID 87720469
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072
3,3-dimethylbutanoic acid;yttrium
CID 59798482
acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158026503

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid?
The IUPAC name of 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid (CID 134565525) is 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid.
What is the SMILES notation for 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid?
The canonical SMILES for 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid is CC(C#N)(CC(=O)O)SC(=S)C(C)(C)C.
What is the InChIKey of 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid?
The InChIKey is XSIJMWOTVNYCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S2/c1-9(2,3)8(14)15-10(4,6-11)5-7(12)13/h5H2,1-4H3,(H,12,13).
What are the key properties of 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid?
3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid has a molecular weight of 245.37 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(2,2-dimethylpropanethioylsulfanyl)butanoic acid is sourced from PubChem (CID 134565525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).