(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene

C13H20S — CID 94034911

IUPAC(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene
SMILESC[C@H]1SC[C@@]23CC=CC[C@@]12CCCC3
InChIInChI=1S/C13H20S/c1-11-13-8-4-2-6-12(13,10-14-11)7-3-5-9-13/h2,4,11H,3,5-10H2,1H3/t11-,12+,13-/m1/s1
InChIKeySRWYIEUTFKSUCL-FRRDWIJNSA-N
MW208.37 g/mol
LogP4.02
Rot. Bonds

About (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene

(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene (PubChem CID 94034911) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene.

Molecular Properties

Compound Name(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene
PubChem CID94034911
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene
SMILESC[C@H]1SC[C@@]23CC=CC[C@@]12CCCC3
InChIInChI=1S/C13H20S/c1-11-13-8-4-2-6-12(13,10-14-11)7-3-5-9-13/h2,4,11H,3,5-10H2,1H3/t11-,12+,13-/m1/s1
InChIKeySRWYIEUTFKSUCL-FRRDWIJNSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene with MolForge

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Related Compounds

tricyclo[4.3.3.01,6]dodec-3-ene
CID 14114531
(1S,6S)-3-oxatricyclo[4.4.4.01,6]tetradec-8-ene-2,4-dione
CID 98164295
(Z)-[(1S,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]-[(1R,6R)-12-azatricyclo[4.4.3.01,6]tridec-3-en-12-yl]diazene
CID 98533685
4,4-dimethylcyclopentene;methane
CID 143166820
(5S)-5-methyldispiro[2.0.24.33]nonane
CID 171818951
(1S,6R)-12-nitroso-12-azatricyclo[4.4.3.01,6]tridec-3-ene
CID 94037220
spiro[4.6]undec-2-ene
CID 123632667
spiro[4.7]dodec-2-ene
CID 173458049
tricyclo[4.4.1.01,6]undecan-2-ol
CID 130125285
(1R,6S,7R)-tricyclo[4.3.1.01,6]decan-7-ol
CID 131155644
methyl N-(7-tricyclo[4.2.1.01,6]non-3-enyl)carbamate
CID 130011563
(1S,6R,11R)-11-chloro-3-methyl-12λ6-thiatricyclo[4.4.3.01,6]tridec-3-ene 12,12-dioxide
CID 98163671

Frequently Asked Questions

What is the IUPAC name of (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene?
The IUPAC name of (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene (CID 94034911) is (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene.
What is the SMILES notation for (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene?
The canonical SMILES for (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene is C[C@H]1SC[C@@]23CC=CC[C@@]12CCCC3.
What is the InChIKey of (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene?
The InChIKey is SRWYIEUTFKSUCL-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H20S/c1-11-13-8-4-2-6-12(13,10-14-11)7-3-5-9-13/h2,4,11H,3,5-10H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene?
(1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene has a molecular weight of 208.37 g/mol, XLogP of 4.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,11R)-11-methyl-12-thiatricyclo[4.4.3.01,6]tridec-3-ene is sourced from PubChem (CID 94034911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).