1-methylsulfonyl-3-thiophen-2-ylpropan-2-one

C8H10O3S2 — CID 62622490

IUPAC1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
SMILESCS(=O)(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C8H10O3S2/c1-13(10,11)6-7(9)5-8-3-2-4-12-8/h2-4H,5-6H2,1H3
InChIKeyZRJQDYINJNTWKM-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.90
Rot. Bonds4

About 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one

1-methylsulfonyl-3-thiophen-2-ylpropan-2-one (PubChem CID 62622490) has the molecular formula C8H10O3S2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one.

Molecular Properties

Compound Name1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
PubChem CID62622490
Molecular FormulaC8H10O3S2
Molecular Weight218.30 g/mol
Exact Mass218.01
IUPAC Name1-methylsulfonyl-3-thiophen-2-ylpropan-2-one
SMILESCS(=O)(=O)CC(=O)Cc1cccs1
InChIInChI=1S/C8H10O3S2/c1-13(10,11)6-7(9)5-8-3-2-4-12-8/h2-4H,5-6H2,1H3
InChIKeyZRJQDYINJNTWKM-UHFFFAOYSA-N
XLogP0.90
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-oxo-2-thiophen-2-ylethanesulfonic acid
CID 88514707
1-thiophen-2-ylpentane-2,4-dione
CID 154402079
cyclopentane;1-thiophen-2-ylbutan-2-one;trifluoromethanesulfonic acid
CID 175235055
1-thiophen-2-ylhexane-2,4-dione
CID 86201838
methyl 3-oxo-4-thiophen-2-ylbutanoate
CID 165358561
2-methylsulfonyl-1-thiophen-2-ylethanone
CID 4253076
4-(dimethylamino)-1-thiophen-2-ylbutan-2-one;hydrochloride
CID 19830109
benzene;methane;2-thiophen-2-ylacetic acid
CID 70426530
4-(4-aminophenyl)-1-thiophen-2-ylpentan-2-one
CID 116612699
3-amino-3-methyl-1-thiophen-2-ylbutan-2-one
CID 57051031
4-propan-2-yloxy-1-thiophen-2-ylbutan-2-one
CID 115001827
3-methylsulfonyl-N-(thiophen-2-ylmethyl)propanamide
CID 131909908

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one?
The IUPAC name of 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one (CID 62622490) is 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one.
What is the SMILES notation for 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one?
The canonical SMILES for 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one is CS(=O)(=O)CC(=O)Cc1cccs1.
What is the InChIKey of 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one?
The InChIKey is ZRJQDYINJNTWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S2/c1-13(10,11)6-7(9)5-8-3-2-4-12-8/h2-4H,5-6H2,1H3.
What are the key properties of 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one?
1-methylsulfonyl-3-thiophen-2-ylpropan-2-one has a molecular weight of 218.30 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-thiophen-2-ylpropan-2-one is sourced from PubChem (CID 62622490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).