4,5-dimethylidenethiolane-2-carboxylic acid

C7H8O2S — CID 88874008

IUPAC4,5-dimethylidenethiolane-2-carboxylic acid
SMILESC=C1CC(C(=O)O)SC1=C
InChIInChI=1S/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h6H,1-3H2,(H,8,9)
InChIKeyKDDWWXSRQFVSSI-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.65
Rot. Bonds1

About 4,5-dimethylidenethiolane-2-carboxylic acid

4,5-dimethylidenethiolane-2-carboxylic acid (PubChem CID 88874008) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 4,5-dimethylidenethiolane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dimethylidenethiolane-2-carboxylic acid
PubChem CID88874008
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name4,5-dimethylidenethiolane-2-carboxylic acid
SMILESC=C1CC(C(=O)O)SC1=C
InChIInChI=1S/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h6H,1-3H2,(H,8,9)
InChIKeyKDDWWXSRQFVSSI-UHFFFAOYSA-N
XLogP1.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylidenethiolane-2-carboxylic acid?
The IUPAC name of 4,5-dimethylidenethiolane-2-carboxylic acid (CID 88874008) is 4,5-dimethylidenethiolane-2-carboxylic acid.
What is the SMILES notation for 4,5-dimethylidenethiolane-2-carboxylic acid?
The canonical SMILES for 4,5-dimethylidenethiolane-2-carboxylic acid is C=C1CC(C(=O)O)SC1=C.
What is the InChIKey of 4,5-dimethylidenethiolane-2-carboxylic acid?
The InChIKey is KDDWWXSRQFVSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-4-3-6(7(8)9)10-5(4)2/h6H,1-3H2,(H,8,9).
What are the key properties of 4,5-dimethylidenethiolane-2-carboxylic acid?
4,5-dimethylidenethiolane-2-carboxylic acid has a molecular weight of 156.21 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylidenethiolane-2-carboxylic acid is sourced from PubChem (CID 88874008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).