S-cyano 2,2-dimethylbutanethioate

C7H11NOS — CID 126542529

IUPACS-cyano 2,2-dimethylbutanethioate
SMILESCCC(C)(C)C(=O)SC#N
InChIInChI=1S/C7H11NOS/c1-4-7(2,3)6(9)10-5-8/h4H2,1-3H3
InChIKeyVLUKXZFKPTWARX-UHFFFAOYSA-N
MW157.24 g/mol
LogP2.16
Rot. Bonds2

About S-cyano 2,2-dimethylbutanethioate

S-cyano 2,2-dimethylbutanethioate (PubChem CID 126542529) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is S-cyano 2,2-dimethylbutanethioate.

Molecular Properties

Compound NameS-cyano 2,2-dimethylbutanethioate
PubChem CID126542529
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC NameS-cyano 2,2-dimethylbutanethioate
SMILESCCC(C)(C)C(=O)SC#N
InChIInChI=1S/C7H11NOS/c1-4-7(2,3)6(9)10-5-8/h4H2,1-3H3
InChIKeyVLUKXZFKPTWARX-UHFFFAOYSA-N
XLogP2.16
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of S-cyano 2,2-dimethylbutanethioate?
The IUPAC name of S-cyano 2,2-dimethylbutanethioate (CID 126542529) is S-cyano 2,2-dimethylbutanethioate.
What is the SMILES notation for S-cyano 2,2-dimethylbutanethioate?
The canonical SMILES for S-cyano 2,2-dimethylbutanethioate is CCC(C)(C)C(=O)SC#N.
What is the InChIKey of S-cyano 2,2-dimethylbutanethioate?
The InChIKey is VLUKXZFKPTWARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-4-7(2,3)6(9)10-5-8/h4H2,1-3H3.
What are the key properties of S-cyano 2,2-dimethylbutanethioate?
S-cyano 2,2-dimethylbutanethioate has a molecular weight of 157.24 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-cyano 2,2-dimethylbutanethioate is sourced from PubChem (CID 126542529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).