S-methyl (2S)-2,4-dicyano-2-methylbutanethioate

C8H10N2OS — CID 102588438

IUPACS-methyl (2S)-2,4-dicyano-2-methylbutanethioate
SMILESCSC(=O)[C@](C)(C#N)CCC#N
InChIInChI=1S/C8H10N2OS/c1-8(6-10,4-3-5-9)7(11)12-2/h3-4H2,1-2H3/t8-/m0/s1
InChIKeyBNZREFMGPBQRJR-QMMMGPOBSA-N
MW182.25 g/mol
LogP1.71
Rot. Bonds3

About S-methyl (2S)-2,4-dicyano-2-methylbutanethioate

S-methyl (2S)-2,4-dicyano-2-methylbutanethioate (PubChem CID 102588438) has the molecular formula C8H10N2OS and a molecular weight of 182.25 g/mol. Its IUPAC name is S-methyl (2S)-2,4-dicyano-2-methylbutanethioate.

Molecular Properties

Compound NameS-methyl (2S)-2,4-dicyano-2-methylbutanethioate
PubChem CID102588438
Molecular FormulaC8H10N2OS
Molecular Weight182.25 g/mol
Exact Mass182.05
IUPAC NameS-methyl (2S)-2,4-dicyano-2-methylbutanethioate
SMILESCSC(=O)[C@](C)(C#N)CCC#N
InChIInChI=1S/C8H10N2OS/c1-8(6-10,4-3-5-9)7(11)12-2/h3-4H2,1-2H3/t8-/m0/s1
InChIKeyBNZREFMGPBQRJR-QMMMGPOBSA-N
XLogP1.71
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-methyl (2S)-2,4-dicyano-2-methylbutanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylsulfanylpentane-1,3,5-tricarbonitrile
CID 146474780
2-hydroxy-2-methylpentanedinitrile
CID 23346026
2,2-dimethylpentanedinitrile
CID 19809777
2-cyano-2-methyl-3-methylsulfanylpropanoic acid
CID 86662610
4,4-dimethylpentanenitrile
CID 12656145
methyl (2S,4S)-2-azido-4-cyano-4-methyl-5-methylsulfanyl-5-oxopentanoate
CID 11507135
4,4-dimethylpentanenitrile;2,2-dimethylpropane
CID 165090579
4,4,6-trimethylhept-6-enenitrile
CID 163774167
2-(2-chloroethyl)-2-methyl-3-oxobutanenitrile
CID 83262352
2-ethyl-2-methyl-3-oxobutanenitrile
CID 65393177
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691

Frequently Asked Questions

What is the IUPAC name of S-methyl (2S)-2,4-dicyano-2-methylbutanethioate?
The IUPAC name of S-methyl (2S)-2,4-dicyano-2-methylbutanethioate (CID 102588438) is S-methyl (2S)-2,4-dicyano-2-methylbutanethioate.
What is the SMILES notation for S-methyl (2S)-2,4-dicyano-2-methylbutanethioate?
The canonical SMILES for S-methyl (2S)-2,4-dicyano-2-methylbutanethioate is CSC(=O)[C@](C)(C#N)CCC#N.
What is the InChIKey of S-methyl (2S)-2,4-dicyano-2-methylbutanethioate?
The InChIKey is BNZREFMGPBQRJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H10N2OS/c1-8(6-10,4-3-5-9)7(11)12-2/h3-4H2,1-2H3/t8-/m0/s1.
What are the key properties of S-methyl (2S)-2,4-dicyano-2-methylbutanethioate?
S-methyl (2S)-2,4-dicyano-2-methylbutanethioate has a molecular weight of 182.25 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl (2S)-2,4-dicyano-2-methylbutanethioate is sourced from PubChem (CID 102588438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).