1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone

C12H14O3S2 — CID 64662312

IUPAC1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(SC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H14O3S2/c1-9(13)10-3-2-4-11(7-10)16-12-5-6-17(14,15)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyZKGDPVTUBQRHNO-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.17
Rot. Bonds3

About 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone

1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone (PubChem CID 64662312) has the molecular formula C12H14O3S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone
PubChem CID64662312
Molecular FormulaC12H14O3S2
Molecular Weight270.37 g/mol
Exact Mass270.04
IUPAC Name1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone
SMILESCC(=O)c1cccc(SC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H14O3S2/c1-9(13)10-3-2-4-11(7-10)16-12-5-6-17(14,15)8-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyZKGDPVTUBQRHNO-UHFFFAOYSA-N
XLogP2.17
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-ethylcyclohexyl)sulfanylphenyl]ethanone
CID 64774486
1-[3-[1-(1,1-dioxothiolan-3-yl)ethyl]phenyl]ethanone
CID 115049569
1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]-N-ethylethanamine
CID 64664867
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
N-(3-acetylphenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]carbamoylamino]acetamide
CID 51718598
N-(3-acetylphenyl)-4-[(1,1-dioxothiolan-3-yl)carbamoylamino]benzamide
CID 42655672
1-[3-(3-acetylphenyl)sulfanyloxysulfanylphenyl]ethanone
CID 174717527
3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113130668
2-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-(3-acetylphenyl)acetamide
CID 113165079
3-(2-acetylthiophen-3-yl)-N-(1,1-dioxothiolan-3-yl)benzamide
CID 121499202
N-(3-acetylphenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110861049
1-[3-[(5-methyloxolan-2-yl)methylsulfanyl]phenyl]ethanone
CID 103140399

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone?
The IUPAC name of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone (CID 64662312) is 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone.
What is the SMILES notation for 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone?
The canonical SMILES for 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone is CC(=O)c1cccc(SC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone?
The InChIKey is ZKGDPVTUBQRHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3S2/c1-9(13)10-3-2-4-11(7-10)16-12-5-6-17(14,15)8-12/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone?
1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone has a molecular weight of 270.37 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-dioxothiolan-3-yl)sulfanylphenyl]ethanone is sourced from PubChem (CID 64662312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).