3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid

C11H16O4S — CID 138571002

IUPAC3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)C1C2CC(CC2S)C1C(=O)O
InChIInChI=1S/C11H16O4S/c1-2-15-11(14)9-6-3-5(4-7(6)16)8(9)10(12)13/h5-9,16H,2-4H2,1H3,(H,12,13)
InChIKeyGBHDGICDWDHBDU-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.20
Rot. Bonds3

About 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid

3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 138571002) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID138571002
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Name3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOC(=O)C1C2CC(CC2S)C1C(=O)O
InChIInChI=1S/C11H16O4S/c1-2-15-11(14)9-6-3-5(4-7(6)16)8(9)10(12)13/h5-9,16H,2-4H2,1H3,(H,12,13)
InChIKeyGBHDGICDWDHBDU-UHFFFAOYSA-N
XLogP1.20
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-ethoxycarbonyl-6-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 138570710
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552
5-ethoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 141321163
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
CID 121455865
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
2,5-dicyclohexyl-6-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69045635
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 138571002) is 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid is CCOC(=O)C1C2CC(CC2S)C1C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GBHDGICDWDHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-2-15-11(14)9-6-3-5(4-7(6)16)8(9)10(12)13/h5-9,16H,2-4H2,1H3,(H,12,13).
What are the key properties of 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 244.31 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-5-sulfanylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 138571002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).