1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one

C12H16O3S2 — CID 114972231

IUPAC1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H16O3S2/c13-11(5-4-10-6-7-16-9-10)12-3-1-2-8-17(12,14)15/h6-7,9,12H,1-5,8H2
InChIKeyBWDOBWIWZQHFCX-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.22
Rot. Bonds4

About 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one

1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one (PubChem CID 114972231) has the molecular formula C12H16O3S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one
PubChem CID114972231
Molecular FormulaC12H16O3S2
Molecular Weight272.39 g/mol
Exact Mass272.05
IUPAC Name1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)C1CCCCS1(=O)=O
InChIInChI=1S/C12H16O3S2/c13-11(5-4-10-6-7-16-9-10)12-3-1-2-8-17(12,14)15/h6-7,9,12H,1-5,8H2
InChIKeyBWDOBWIWZQHFCX-UHFFFAOYSA-N
XLogP2.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclobutyl-3-thiophen-3-ylpropan-1-one
CID 64981798
1-(2-aminocyclohexyl)-3-thiophen-3-ylpropan-1-one
CID 116579929
1-(4,4-dimethylcyclohexyl)-3-thiophen-3-ylpropan-1-one
CID 65390404
1-(4-tert-butylcyclohexyl)-3-thiophen-3-ylpropan-1-one
CID 65402918
1-[5-(aminomethyl)oxolan-2-yl]-3-thiophen-3-ylpropan-1-one
CID 116589205
1-(2,3-dihydro-1H-inden-1-yl)-3-thiophen-3-ylpropan-1-one
CID 65407812
1-(4-methylpyrrolidin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 116572594
1-(cyclopropylamino)-5-thiophen-3-ylpentan-3-one
CID 116559357
2-(3-bromothiophen-2-yl)-1-(1,1-dioxothian-2-yl)ethanone
CID 114969845
1-(1,1-dioxothian-2-yl)-4,4,4-trifluorobutan-1-one
CID 114976613
1-(1-methylcyclopentyl)-3-thiophen-3-ylpropan-1-one
CID 114972116
1-(1-aminocyclopentyl)-3-thiophen-3-ylpropan-1-one
CID 116558832

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one (CID 114972231) is 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is BWDOBWIWZQHFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S2/c13-11(5-4-10-6-7-16-9-10)12-3-1-2-8-17(12,14)15/h6-7,9,12H,1-5,8H2.
What are the key properties of 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one?
1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 114972231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).