2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone

C11H14O3S2 — CID 105111563

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H14O3S2/c1-8-2-3-11(15-8)10(12)6-9-4-5-16(13,14)7-9/h2-3,9H,4-7H2,1H3
InChIKeyVXGDWLZKIYTJCG-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.06
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone

2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone (PubChem CID 105111563) has the molecular formula C11H14O3S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
PubChem CID105111563
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
SMILESCc1ccc(C(=O)CC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C11H14O3S2/c1-8-2-3-11(15-8)10(12)6-9-4-5-16(13,14)7-9/h2-3,9H,4-7H2,1H3
InChIKeyVXGDWLZKIYTJCG-UHFFFAOYSA-N
XLogP2.06
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone
CID 105115818
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4241090
2-(1,1-dioxothiolan-3-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 107291277
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
5-bromo-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]thiophene-2-carbohydrazide
CID 9154758
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 55391647
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
2-[[5-(1,1-dioxothiolan-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(5-methylthiophen-2-yl)ethanone
CID 24558629
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 6995921
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone (CID 105111563) is 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone is Cc1ccc(C(=O)CC2CCS(=O)(=O)C2)s1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone?
The InChIKey is VXGDWLZKIYTJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-8-2-3-11(15-8)10(12)6-9-4-5-16(13,14)7-9/h2-3,9H,4-7H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone has a molecular weight of 258.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 105111563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).