1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid

C10H12O4S2 — CID 78991895

IUPAC1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C10H12O4S2/c11-9(12)10(3-5-16(13,14)7-10)6-8-2-1-4-15-8/h1-2,4H,3,5-7H2,(H,11,12)
InChIKeyCUQKQQIYPIBMDB-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.18
Rot. Bonds3

About 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid

1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid (PubChem CID 78991895) has the molecular formula C10H12O4S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
PubChem CID78991895
Molecular FormulaC10H12O4S2
Molecular Weight260.34 g/mol
Exact Mass260.02
IUPAC Name1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2cccs2)CCS(=O)(=O)C1
InChIInChI=1S/C10H12O4S2/c11-9(12)10(3-5-16(13,14)7-10)6-8-2-1-4-15-8/h1-2,4H,3,5-7H2,(H,11,12)
InChIKeyCUQKQQIYPIBMDB-UHFFFAOYSA-N
XLogP1.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(thiophen-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63140808
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxylic acid
CID 63166251
3-(thiophen-2-ylmethyl)piperidine-3-carboxylic acid
CID 63132024
4-methyl-1-(thiophen-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 65394284
3-[(3,5-difluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 105410664
1,1-dioxo-3-(thiophen-2-ylmethylamino)thiolane-3-carboxamide
CID 63166290
3-[(3-chloro-2-fluorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 102863505
3-[(3,4-dichlorophenyl)methyl]-1,1-dioxothiolane-3-carboxylic acid
CID 78991855
1,1-dioxo-3-(quinolin-4-ylmethyl)thiolane-3-carboxylic acid
CID 115337922
4-(2-thiophen-2-ylethyl)piperidine-4-carboxylic acid
CID 63774592
1-[[(2-thiophen-2-ylacetyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 81361995
methyl 1-methyl-4-(thiophen-2-ylmethyl)piperidine-4-carboxylate
CID 16639184

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid (CID 78991895) is 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid is O=C(O)C1(Cc2cccs2)CCS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid?
The InChIKey is CUQKQQIYPIBMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S2/c11-9(12)10(3-5-16(13,14)7-10)6-8-2-1-4-15-8/h1-2,4H,3,5-7H2,(H,11,12).
What are the key properties of 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid?
1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid has a molecular weight of 260.34 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(thiophen-2-ylmethyl)thiolane-3-carboxylic acid is sourced from PubChem (CID 78991895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).