3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene

C13H23NS — CID 123469460

IUPAC3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
SMILESCC1CC2=C(CCN1)CCC(C)C(C)S2
InChIInChI=1S/C13H23NS/c1-9-4-5-12-6-7-14-10(2)8-13(12)15-11(9)3/h9-11,14H,4-8H2,1-3H3
InChIKeyWHJVQRCLPZYSOK-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.56
Rot. Bonds

About 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene

3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene (PubChem CID 123469460) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene.

Molecular Properties

Compound Name3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
PubChem CID123469460
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
SMILESCC1CC2=C(CCN1)CCC(C)C(C)S2
InChIInChI=1S/C13H23NS/c1-9-4-5-12-6-7-14-10(2)8-13(12)15-11(9)3/h9-11,14H,4-8H2,1-3H3
InChIKeyWHJVQRCLPZYSOK-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-Dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123798516
3,4,10-Trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene
CID 123843389
1-(2,3-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiophen-4-yl)-N-methylmethanamine
CID 132196219
5-methylidene-N-[1-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanylpropan-2-yl]hept-1-en-2-amine
CID 134568497
10-Ethyl-2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716334
5-Ethyl-11-propyl-2,3,4,5,6,7,8,9,10,11-decahydrocyclonona[b][1,4]thiazine
CID 143716398
2-Methyl-10-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716433
2-Ethyl-10-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716445
5,11-Dipropyl-2,3,4,5,6,7,8,9,10,11-decahydrocyclonona[b][1,4]thiazine
CID 143716495
6-methyl-5-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine
CID 143716509
10-Methyl-2-propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716575
2-Propyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
CID 143716576

Frequently Asked Questions

What is the IUPAC name of 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
The IUPAC name of 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene (CID 123469460) is 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene.
What is the SMILES notation for 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
The canonical SMILES for 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene is CC1CC2=C(CCN1)CCC(C)C(C)S2.
What is the InChIKey of 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
The InChIKey is WHJVQRCLPZYSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-9-4-5-12-6-7-14-10(2)8-13(12)15-11(9)3/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene has a molecular weight of 225.40 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,11-trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene is sourced from PubChem (CID 123469460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).