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

C13H21NS — CID 123843389

IUPAC3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene
SMILESCC1=C(C)SC2=C(CC1)CCC(C)NC2
InChIInChI=1S/C13H21NS/c1-9-4-6-12-7-5-10(2)14-8-13(12)15-11(9)3/h10,14H,4-8H2,1-3H3
InChIKeyUSDSZRMTPGFNNI-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.83
Rot. Bonds

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

3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene (PubChem CID 123843389) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene.

Molecular Properties

Compound Name3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene
PubChem CID123843389
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene
SMILESCC1=C(C)SC2=C(CC1)CCC(C)NC2
InChIInChI=1S/C13H21NS/c1-9-4-6-12-7-5-10(2)14-8-13(12)15-11(9)3/h10,14H,4-8H2,1-3H3
InChIKeyUSDSZRMTPGFNNI-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,11-Trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123469460
3-Thia-7-azabicyclo[7.5.0]tetradec-1(9)-ene
CID 174304937
1-(cyclohepten-1-yl)-N-ethyl-2-methylsulfanylethanamine
CID 106652827
N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine
CID 106652830
1-(cyclohepten-1-yl)-2-ethylsulfanyl-N-methylethanamine
CID 106653106
1-(cyclohepten-1-yl)-N-ethyl-2-ethylsulfanylethanamine
CID 106653109
N-[1-(cyclohepten-1-yl)-2-ethylsulfanylethyl]propan-1-amine
CID 106653112
1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine
CID 106653117
1-(cyclohepten-1-yl)-N-ethyl-2-propylsulfanylethanamine
CID 106653120
N-[1-(cyclohepten-1-yl)-2-propylsulfanylethyl]propan-1-amine
CID 106653123
1-(cyclohepten-1-yl)-N-methyl-2-propan-2-ylsulfanylethanamine
CID 106653128
1-(cyclohepten-1-yl)-N-ethyl-2-propan-2-ylsulfanylethanamine
CID 106653131

Frequently Asked Questions

What is the IUPAC name of 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene?
The IUPAC name of 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene (CID 123843389) is 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene.
What is the SMILES notation for 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene?
The canonical SMILES for 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene is CC1=C(C)SC2=C(CC1)CCC(C)NC2.
What is the InChIKey of 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene?
The InChIKey is USDSZRMTPGFNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9-4-6-12-7-5-10(2)14-8-13(12)15-11(9)3/h10,14H,4-8H2,1-3H3.
What are the key properties of 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene?
3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene has a molecular weight of 223.38 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,10-trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene is sourced from PubChem (CID 123843389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).