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

C11H14O3S2 — CID 105115818

IUPAC2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14O3S2/c1-8-2-4-15-11(8)10(12)6-9-3-5-16(13,14)7-9/h2,4,9H,3,5-7H2,1H3
InChIKeyXAUOKSIPPLQDKH-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.06
Rot. Bonds3

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

2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone (PubChem CID 105115818) 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-(3-methylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone
PubChem CID105115818
Molecular FormulaC11H14O3S2
Molecular Weight258.36 g/mol
Exact Mass258.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone
SMILESCc1ccsc1C(=O)CC1CCS(=O)(=O)C1
InChIInChI=1S/C11H14O3S2/c1-8-2-4-15-11(8)10(12)6-9-3-5-16(13,14)7-9/h2,4,9H,3,5-7H2,1H3
InChIKeyXAUOKSIPPLQDKH-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

N-[(3S)-1,1-dioxothiolan-3-yl]-N,3-dimethylthiophene-2-carboxamide
CID 6599870
2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 105111563
N-[(3S)-1,1-dioxothiolan-3-yl]-3-methylthiophene-2-carboxamide
CID 30789391
2-(1,1-dioxothiolan-3-yl)-1-[2-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 102757296
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
2-(1,1-dioxothiolan-3-yl)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 105127199
N'-[2-(2,6-dimethylphenoxy)acetyl]-2-[(3S)-1,1-dioxothiolan-3-yl]acetohydrazide
CID 9374171
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
2-(1,1-dioxothiolan-3-yl)-N-ethyl-1-(3-methylthiophen-2-yl)ethanamine
CID 105166540
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987
thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 95586548
2-[(3R)-1,1-dioxothiolan-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 9184586

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone (CID 105115818) is 2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone is Cc1ccsc1C(=O)CC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone?
The InChIKey is XAUOKSIPPLQDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S2/c1-8-2-4-15-11(8)10(12)6-9-3-5-16(13,14)7-9/h2,4,9H,3,5-7H2,1H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-1-(3-methylthiophen-2-yl)ethanone?
2-(1,1-dioxothiolan-3-yl)-1-(3-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-(3-methylthiophen-2-yl)ethanone is sourced from PubChem (CID 105115818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).