tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol

C12H16S — CID 88871327

IUPACtetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol
SMILESSC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C12H16S/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-13H,3-5H2
InChIKeyUWLJDZFODXSWFH-UHFFFAOYSA-N
MW192.33 g/mol
LogP2.76
Rot. Bonds

About tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol

tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol (PubChem CID 88871327) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol.

Molecular Properties

Compound Nametetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol
PubChem CID88871327
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Nametetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol
SMILESSC1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C12H16S/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-13H,3-5H2
InChIKeyUWLJDZFODXSWFH-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3R,6R,7S,8S,9S)-9-chlorotetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 98505466
9-cyclooctyltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172816215
9-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 58779442
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
CID 130969396
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
(1R,2R,3S,4R,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 177458663
tetracyclo[7.2.1.04,11.06,10]dodeca-2,7-diene
CID 521932
9-cyclopentyloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172688740
9-(2,4,6-trimethylphenyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139698198
9-but-1-en-2-yltetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 123420244
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
1-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)propan-2-one
CID 12061826

Frequently Asked Questions

What is the IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol?
The IUPAC name of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol (CID 88871327) is tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol.
What is the SMILES notation for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol?
The canonical SMILES for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol is SC1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol?
The InChIKey is UWLJDZFODXSWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c13-10-5-8-4-9(10)12-7-2-1-6(3-7)11(8)12/h1-2,6-13H,3-5H2.
What are the key properties of tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol?
tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol has a molecular weight of 192.33 g/mol, XLogP of 2.76, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-thiol is sourced from PubChem (CID 88871327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).