3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one

C10H14O3S2 — CID 102325654

IUPAC3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccsc1
InChIInChI=1S/C10H14O3S2/c1-10(2,3)9(11)7-15(12,13)8-4-5-14-6-8/h4-6H,7H2,1-3H3
InChIKeyQNOXYJNLZOVVRO-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.14
Rot. Bonds3

About 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one

3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one (PubChem CID 102325654) has the molecular formula C10H14O3S2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one
PubChem CID102325654
Molecular FormulaC10H14O3S2
Molecular Weight246.35 g/mol
Exact Mass246.04
IUPAC Name3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one
SMILESCC(C)(C)C(=O)CS(=O)(=O)c1ccsc1
InChIInChI=1S/C10H14O3S2/c1-10(2,3)9(11)7-15(12,13)8-4-5-14-6-8/h4-6H,7H2,1-3H3
InChIKeyQNOXYJNLZOVVRO-UHFFFAOYSA-N
XLogP2.14
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-thiophen-3-ylsulfonylsulfonylthiophene
CID 101047717
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]sulfonylpropan-2-one
CID 19835225
thiophene-3-sulfonamide
CID 1201388
lithium thiophene-3-sulfonate
CID 155092365
methyl N-thiophen-3-ylsulfonylcarbamate
CID 23445473
ethane;3-propan-2-ylsulfonylthiophene
CID 143985187
N,N-diethylethanamine;thiophene-3-sulfonamide
CID 157152983
1-(3-hydroxyphenyl)sulfonylpropan-2-one
CID 58482507
3-(3-phenylprop-2-ynylsulfonyl)thiophene
CID 122402742
N-(methanesulfonamidomethyl)thiophene-3-sulfonamide
CID 90789852
4-(2-amino-2-methylpropyl)sulfonylphenol
CID 115037318
2-hydroxy-2-methyl-1-thiophen-3-ylbutan-1-one
CID 103446763

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one?
The IUPAC name of 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one (CID 102325654) is 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one?
The canonical SMILES for 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one is CC(C)(C)C(=O)CS(=O)(=O)c1ccsc1.
What is the InChIKey of 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one?
The InChIKey is QNOXYJNLZOVVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S2/c1-10(2,3)9(11)7-15(12,13)8-4-5-14-6-8/h4-6H,7H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one?
3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one has a molecular weight of 246.35 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-thiophen-3-ylsulfonylbutan-2-one is sourced from PubChem (CID 102325654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).