2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one

C9H13NO3S2 — CID 131067756

IUPAC2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)(C)S(C)(=O)=O)sn1
InChIInChI=1S/C9H13NO3S2/c1-6-5-7(14-10-6)8(11)9(2,3)15(4,12)13/h5H,1-4H3
InChIKeyKDXRQEWAMCJUEJ-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.46
Rot. Bonds3

About 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one

2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one (PubChem CID 131067756) has the molecular formula C9H13NO3S2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one
PubChem CID131067756
Molecular FormulaC9H13NO3S2
Molecular Weight247.34 g/mol
Exact Mass247.03
IUPAC Name2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one
SMILESCc1cc(C(=O)C(C)(C)S(C)(=O)=O)sn1
InChIInChI=1S/C9H13NO3S2/c1-6-5-7(14-10-6)8(11)9(2,3)15(4,12)13/h5H,1-4H3
InChIKeyKDXRQEWAMCJUEJ-UHFFFAOYSA-N
XLogP1.46
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one?
The IUPAC name of 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one (CID 131067756) is 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one.
What is the SMILES notation for 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one?
The canonical SMILES for 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one is Cc1cc(C(=O)C(C)(C)S(C)(=O)=O)sn1.
What is the InChIKey of 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one?
The InChIKey is KDXRQEWAMCJUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S2/c1-6-5-7(14-10-6)8(11)9(2,3)15(4,12)13/h5H,1-4H3.
What are the key properties of 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one?
2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-methylsulfonyl-1-(3-methyl-1,2-thiazol-5-yl)propan-1-one is sourced from PubChem (CID 131067756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).