4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

C13H16O2S — CID 20686337

IUPAC4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C(=O)O)CC2CC1C1C3C=CC(S3)C21
InChIInChI=1S/C13H16O2S/c1-13(12(14)15)5-6-4-7(13)11-9-3-2-8(16-9)10(6)11/h2-3,6-11H,4-5H2,1H3,(H,14,15)
InChIKeyVOVJCOOWJSZTKQ-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.40
Rot. Bonds1

About 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid

4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (PubChem CID 20686337) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
PubChem CID20686337
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC Name4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
SMILESCC1(C(=O)O)CC2CC1C1C3C=CC(S3)C21
InChIInChI=1S/C13H16O2S/c1-13(12(14)15)5-6-4-7(13)11-9-3-2-8(16-9)10(6)11/h2-3,6-11H,4-5H2,1H3,(H,14,15)
InChIKeyVOVJCOOWJSZTKQ-UHFFFAOYSA-N
XLogP2.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 20661446
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)-morpholin-4-ylmethanone
CID 171770551
trimethylsilyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 58879115
10-methyl-10-prop-2-enoyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 143707574
trans-(1R,2S)-2-cyclohexyl-1-methylcyclopropane-1-carboxylic acid
CID 178190756
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
4-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 139996132
acetaldehyde;methyl 4-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 144931340
2-methyl-6-(2-methylprop-2-enoyloxy)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 70671066
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl) ethaneperoxoate
CID 139994166

Frequently Asked Questions

What is the IUPAC name of 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The IUPAC name of 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid (CID 20686337) is 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid.
What is the SMILES notation for 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The canonical SMILES for 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is CC1(C(=O)O)CC2CC1C1C3C=CC(S3)C21.
What is the InChIKey of 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
The InChIKey is VOVJCOOWJSZTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-13(12(14)15)5-6-4-7(13)11-9-3-2-8(16-9)10(6)11/h2-3,6-11H,4-5H2,1H3,(H,14,15).
What are the key properties of 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid?
4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid has a molecular weight of 236.34 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid is sourced from PubChem (CID 20686337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).