(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide

C13H19ClO2S — CID 98164170

IUPAC(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide
SMILESCC1(C)C[C@]23CC=CC[C@]2(C1)[C@H](Cl)S(=O)(=O)C3
InChIInChI=1S/C13H19ClO2S/c1-11(2)7-12-5-3-4-6-13(12,8-11)10(14)17(15,16)9-12/h3-4,10H,5-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyAMCLXVINJFAWJQ-WXHSDQCUSA-N
MW274.81 g/mol
LogP3.12
Rot. Bonds

About (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide

(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide (PubChem CID 98164170) has the molecular formula C13H19ClO2S and a molecular weight of 274.81 g/mol. Its IUPAC name is (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide.

Molecular Properties

Compound Name(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide
PubChem CID98164170
Molecular FormulaC13H19ClO2S
Molecular Weight274.81 g/mol
Exact Mass274.08
IUPAC Name(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide
SMILESCC1(C)C[C@]23CC=CC[C@]2(C1)[C@H](Cl)S(=O)(=O)C3
InChIInChI=1S/C13H19ClO2S/c1-11(2)7-12-5-3-4-6-13(12,8-11)10(14)17(15,16)9-12/h3-4,10H,5-9H2,1-2H3/t10-,12+,13+/m1/s1
InChIKeyAMCLXVINJFAWJQ-WXHSDQCUSA-N
XLogP3.12
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-3,8-diene 12,12-dioxide
CID 40534389
(11R)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]tridecane 12,12-dioxide
CID 94037105
(1R,7S,12R)-12-chloro-13λ6-thiatricyclo[5.4.3.01,7]tetradecane 13,13-dioxide
CID 100895874
(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 98163671
4,4-dimethylcyclopentene;methane
CID 143166820
methyl N-(7-tricyclo[4.2.1.01,6]non-3-enyl)carbamate
CID 130011563
(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene
CID 94034911
tricyclo[4.3.3.01,6]dodec-3-ene
CID 14114531
(1S,6R,11S)-11-chloro-12λ6-thiatricyclo[4.4.3.01,6]trideca-2,4-diene 12,12-dioxide
CID 92526025
acetaldehyde;4,4-dimethylcyclopentene;ethane
CID 144700874
2-iodo-2,5,5-trimethylspiro[2.3]hexane
CID 71028526
(1R,6R)-8λ6-thiatricyclo[4.3.2.01,6]undeca-3,10-diene 8,8-dioxide
CID 98162256

Frequently Asked Questions

What is the IUPAC name of (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide?
The IUPAC name of (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide (CID 98164170) is (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide.
What is the SMILES notation for (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide?
The canonical SMILES for (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide is CC1(C)C[C@]23CC=CC[C@]2(C1)[C@H](Cl)S(=O)(=O)C3.
What is the InChIKey of (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide?
The InChIKey is AMCLXVINJFAWJQ-WXHSDQCUSA-N. The full InChI is InChI=1S/C13H19ClO2S/c1-11(2)7-12-5-3-4-6-13(12,8-11)10(14)17(15,16)9-12/h3-4,10H,5-9H2,1-2H3/t10-,12+,13+/m1/s1.
What are the key properties of (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide?
(1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide has a molecular weight of 274.81 g/mol, XLogP of 3.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,7S)-7-chloro-11,11-dimethyl-8λ6-thiatricyclo[4.3.3.01,6]dodec-3-ene 8,8-dioxide is sourced from PubChem (CID 98164170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).