2,3-dimethylbut-2-enyl N-methylmethanimidothioate

C8H15NS — CID 88954398

IUPAC2,3-dimethylbut-2-enyl N-methylmethanimidothioate
SMILESC/N=C/SCC(C)=C(C)C
InChIInChI=1S/C8H15NS/c1-7(2)8(3)5-10-6-9-4/h6H,5H2,1-4H3/b9-6+
InChIKeyFSTAWVLFJAPZTC-RMKNXTFCSA-N
MW157.28 g/mol
LogP2.73
Rot. Bonds3

About 2,3-dimethylbut-2-enyl N-methylmethanimidothioate

2,3-dimethylbut-2-enyl N-methylmethanimidothioate (PubChem CID 88954398) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enyl N-methylmethanimidothioate.

Molecular Properties

Compound Name2,3-dimethylbut-2-enyl N-methylmethanimidothioate
PubChem CID88954398
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Name2,3-dimethylbut-2-enyl N-methylmethanimidothioate
SMILESC/N=C/SCC(C)=C(C)C
InChIInChI=1S/C8H15NS/c1-7(2)8(3)5-10-6-9-4/h6H,5H2,1-4H3/b9-6+
InChIKeyFSTAWVLFJAPZTC-RMKNXTFCSA-N
XLogP2.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-enyl N-methylmethanimidothioate?
The IUPAC name of 2,3-dimethylbut-2-enyl N-methylmethanimidothioate (CID 88954398) is 2,3-dimethylbut-2-enyl N-methylmethanimidothioate.
What is the SMILES notation for 2,3-dimethylbut-2-enyl N-methylmethanimidothioate?
The canonical SMILES for 2,3-dimethylbut-2-enyl N-methylmethanimidothioate is C/N=C/SCC(C)=C(C)C.
What is the InChIKey of 2,3-dimethylbut-2-enyl N-methylmethanimidothioate?
The InChIKey is FSTAWVLFJAPZTC-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NS/c1-7(2)8(3)5-10-6-9-4/h6H,5H2,1-4H3/b9-6+.
What are the key properties of 2,3-dimethylbut-2-enyl N-methylmethanimidothioate?
2,3-dimethylbut-2-enyl N-methylmethanimidothioate has a molecular weight of 157.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-enyl N-methylmethanimidothioate is sourced from PubChem (CID 88954398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).