2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one

C8H13N3OS — CID 130626056

IUPAC2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one
SMILESCSC(C)(C)C(=O)c1cnn(C)n1
InChIInChI=1S/C8H13N3OS/c1-8(2,13-4)7(12)6-5-9-11(3)10-6/h5H,1-4H3
InChIKeyKJBTTYBKIQIAPH-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.14
Rot. Bonds3

About 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one

2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one (PubChem CID 130626056) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one
PubChem CID130626056
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one
SMILESCSC(C)(C)C(=O)c1cnn(C)n1
InChIInChI=1S/C8H13N3OS/c1-8(2,13-4)7(12)6-5-9-11(3)10-6/h5H,1-4H3
InChIKeyKJBTTYBKIQIAPH-UHFFFAOYSA-N
XLogP1.14
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one?
The IUPAC name of 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one (CID 130626056) is 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one?
The canonical SMILES for 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one is CSC(C)(C)C(=O)c1cnn(C)n1.
What is the InChIKey of 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one?
The InChIKey is KJBTTYBKIQIAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-8(2,13-4)7(12)6-5-9-11(3)10-6/h5H,1-4H3.
What are the key properties of 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one?
2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one has a molecular weight of 199.28 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfanyl-1-(2-methyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 130626056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).