3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C9H10O4S — CID 558540

IUPAC3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C9H10O4S/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11)
InChIKeyCLFXEDUMUYDKOA-UHFFFAOYSA-N
MW214.24 g/mol
LogP0.53
Rot. Bonds2

About 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 558540) has the molecular formula C9H10O4S and a molecular weight of 214.24 g/mol. Its IUPAC name is 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID558540
Molecular FormulaC9H10O4S
Molecular Weight214.24 g/mol
Exact Mass214.03
IUPAC Name3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)C1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C9H10O4S/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11)
InChIKeyCLFXEDUMUYDKOA-UHFFFAOYSA-N
XLogP0.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (1S,4R)-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 44351094
Dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 558725
Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
methyl (1S,6R)-6-ethylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 176425905
3-[(2-Methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20686267
7-Thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 21701034
3-Hydroxypropyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21701035
1-Tert-butyl-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 21701039
1-Methyl-7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 21701048
2-Methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 21701049
3-(3-Carboxy-7-thiabicyclo[2.2.1]hept-5-ene-2-carbonyl)oxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22214555
7-Thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 22619028

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 558540) is 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)C1C2C=CC(S2)C1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CLFXEDUMUYDKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4S/c1-13-9(12)7-5-3-2-4(14-5)6(7)8(10)11/h2-7H,1H3,(H,10,11).
What are the key properties of 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 214.24 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 558540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).