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

C12H21NS — CID 123798516

IUPAC3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
SMILESCC1CCC2=C(CCNCC2)SC1C
InChIInChI=1S/C12H21NS/c1-9-3-4-11-5-7-13-8-6-12(11)14-10(9)2/h9-10,13H,3-8H2,1-2H3
InChIKeyNKKHHXKRICKKPC-UHFFFAOYSA-N
MW211.37 g/mol
LogP3.18
Rot. Bonds

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

3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene (PubChem CID 123798516) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene.

Molecular Properties

Compound Name3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
PubChem CID123798516
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
SMILESCC1CCC2=C(CCNCC2)SC1C
InChIInChI=1S/C12H21NS/c1-9-3-4-11-5-7-13-8-6-12(11)14-10(9)2/h9-10,13H,3-8H2,1-2H3
InChIKeyNKKHHXKRICKKPC-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene with MolForge

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Launch Full Analysis

Related Compounds

4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
3,4,11-Trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123469460
N-methyl-1-[2-methyl-3-(3-methylbut-2-en-2-ylsulfanyl)cyclohex-2-en-1-yl]methanamine
CID 129016027
1-(2,3-dimethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]thiophen-4-yl)-N-methylmethanamine
CID 132196219
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-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
The IUPAC name of 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene (CID 123798516) is 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene.
What is the SMILES notation for 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
The canonical SMILES for 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene is CC1CCC2=C(CCNCC2)SC1C.
What is the InChIKey of 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
The InChIKey is NKKHHXKRICKKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-9-3-4-11-5-7-13-8-6-12(11)14-10(9)2/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene?
3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene has a molecular weight of 211.37 g/mol, XLogP of 3.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene is sourced from PubChem (CID 123798516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).