3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H16O4S — CID 20686267

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(15)9-7-5-4-6(17-7)8(9)10(13)14/h4-9H,1-3H3,(H,13,14)
InChIKeyKFPLTRYANKJPFG-UHFFFAOYSA-N
MW256.32 g/mol
LogP1.70
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 20686267) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID20686267
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2C=CC(S2)C1C(=O)O
InChIInChI=1S/C12H16O4S/c1-12(2,3)16-11(15)9-7-5-4-6(17-7)8(9)10(13)14/h4-9H,1-3H3,(H,13,14)
InChIKeyKFPLTRYANKJPFG-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.70
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
Methyl hydrogen 7-thiabicyclo(2.2.1)hept-5-ene-2,3-dicarboxylate
CID 558540
Dimethyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 558725
Dimethyl 3-(2-hydroxyethylsulfanyl)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 162407769
7-Thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 21701034
Tert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21701036
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
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
3-Methyl-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 68583638
Ditert-butyl 7-thiabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 70248872
2,2-Dimethyl-3-oxo-3-[2-(7-thiabicyclo[2.2.1]hept-5-en-2-yl)propan-2-yloxy]propanoic acid
CID 146791862

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 20686267) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)OC(=O)C1C2C=CC(S2)C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KFPLTRYANKJPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-12(2,3)16-11(15)9-7-5-4-6(17-7)8(9)10(13)14/h4-9H,1-3H3,(H,13,14).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 256.32 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 20686267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).