S-cyano (2S)-2-methylbutanethioate

C6H9NOS — CID 126542070

IUPACS-cyano (2S)-2-methylbutanethioate
SMILESCC[C@H](C)C(=O)SC#N
InChIInChI=1S/C6H9NOS/c1-3-5(2)6(8)9-4-7/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyJSFQZJRQWYGCAT-YFKPBYRVSA-N
MW143.21 g/mol
LogP1.77
Rot. Bonds2

About S-cyano (2S)-2-methylbutanethioate

S-cyano (2S)-2-methylbutanethioate (PubChem CID 126542070) has the molecular formula C6H9NOS and a molecular weight of 143.21 g/mol. Its IUPAC name is S-cyano (2S)-2-methylbutanethioate.

Molecular Properties

Compound NameS-cyano (2S)-2-methylbutanethioate
PubChem CID126542070
Molecular FormulaC6H9NOS
Molecular Weight143.21 g/mol
Exact Mass143.04
IUPAC NameS-cyano (2S)-2-methylbutanethioate
SMILESCC[C@H](C)C(=O)SC#N
InChIInChI=1S/C6H9NOS/c1-3-5(2)6(8)9-4-7/h5H,3H2,1-2H3/t5-/m0/s1
InChIKeyJSFQZJRQWYGCAT-YFKPBYRVSA-N
XLogP1.77
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.21
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 3-methylbutanethioate
CID 90246
S-Methyl 2-methylbutanethioate
CID 65285
2-Methyl-3-oxobutan-2-yl thiocyanate
CID 14195165
S-methyl (2S)-2-methylbutanethioate
CID 57789699
S-methyl (2R)-2-methylbutanethioate
CID 76957845
S-cyano 4-methylpentanethioate
CID 118026402
S-cyano 3,3-dimethylbutanethioate
CID 118026654
S-cyano butanethioate
CID 126542025
S-cyano 2,2-dimethylbutanethioate
CID 126542529

Frequently Asked Questions

What is the IUPAC name of S-cyano (2S)-2-methylbutanethioate?
The IUPAC name of S-cyano (2S)-2-methylbutanethioate (CID 126542070) is S-cyano (2S)-2-methylbutanethioate.
What is the SMILES notation for S-cyano (2S)-2-methylbutanethioate?
The canonical SMILES for S-cyano (2S)-2-methylbutanethioate is CC[C@H](C)C(=O)SC#N.
What is the InChIKey of S-cyano (2S)-2-methylbutanethioate?
The InChIKey is JSFQZJRQWYGCAT-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NOS/c1-3-5(2)6(8)9-4-7/h5H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of S-cyano (2S)-2-methylbutanethioate?
S-cyano (2S)-2-methylbutanethioate has a molecular weight of 143.21 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano (2S)-2-methylbutanethioate is sourced from PubChem (CID 126542070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).