thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

C11H14O4S2 — CID 95586548

IUPACthiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)OCc1cccs1
InChIInChI=1S/C11H14O4S2/c12-11(15-7-10-2-1-4-16-10)6-9-3-5-17(13,14)8-9/h1-2,4,9H,3,5-8H2/t9-/m1/s1
InChIKeyXGJHGDKPSDLYLV-SECBINFHSA-N
MW274.36 g/mol
LogP1.62
Rot. Bonds4

About thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate

thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (PubChem CID 95586548) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
PubChem CID95586548
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Namethiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
SMILESO=C(C[C@H]1CCS(=O)(=O)C1)OCc1cccs1
InChIInChI=1S/C11H14O4S2/c12-11(15-7-10-2-1-4-16-10)6-9-3-5-17(13,14)8-9/h1-2,4,9H,3,5-8H2/t9-/m1/s1
InChIKeyXGJHGDKPSDLYLV-SECBINFHSA-N
XLogP1.62
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

thiophen-2-ylmethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 54966659
phenyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 7092052
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736570
[1-(1,1-dioxothiolan-3-yl)-3-thiophen-2-ylpropan-2-yl]hydrazine
CID 105295494
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736191
ethyl 3-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8736144
[2-(benzylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735319
thiophen-2-ylmethyl 3-aminocyclopentane-1-carboxylate
CID 66031603
[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 51868528
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735418
(2-methylphenyl) 2-(1,1-dioxothiolan-3-yl)acetate
CID 5069545
[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methyl 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 100652848

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The IUPAC name of thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate (CID 95586548) is thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate.
What is the SMILES notation for thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The canonical SMILES for thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is O=C(C[C@H]1CCS(=O)(=O)C1)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
The InChIKey is XGJHGDKPSDLYLV-SECBINFHSA-N. The full InChI is InChI=1S/C11H14O4S2/c12-11(15-7-10-2-1-4-16-10)6-9-3-5-17(13,14)8-9/h1-2,4,9H,3,5-8H2/t9-/m1/s1.
What are the key properties of thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate?
thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate has a molecular weight of 274.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 2-[(3S)-1,1-dioxothiolan-3-yl]acetate is sourced from PubChem (CID 95586548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).