5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine

C15H27NS — CID 143716587

IUPAC5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine
SMILESCCCC1CCCC(CCC)C2=C1NCCS2
InChIInChI=1S/C15H27NS/c1-3-6-12-8-5-9-13(7-4-2)15-14(12)16-10-11-17-15/h12-13,16H,3-11H2,1-2H3
InChIKeyIBSQSHHHMIMCFK-UHFFFAOYSA-N
MW253.45 g/mol
LogP4.55
Rot. Bonds4

About 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine

5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine (PubChem CID 143716587) has the molecular formula C15H27NS and a molecular weight of 253.45 g/mol. Its IUPAC name is 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine.

Molecular Properties

Compound Name5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine
PubChem CID143716587
Molecular FormulaC15H27NS
Molecular Weight253.45 g/mol
Exact Mass253.19
IUPAC Name5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine
SMILESCCCC1CCCC(CCC)C2=C1NCCS2
InChIInChI=1S/C15H27NS/c1-3-6-12-8-5-9-13(7-4-2)15-14(12)16-10-11-17-15/h12-13,16H,3-11H2,1-2H3
InChIKeyIBSQSHHHMIMCFK-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine with MolForge

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Launch Full Analysis

Related Compounds

3,4,5,6,7,8,9,10-octahydro-2H-cycloocta[b][1,4]thiazine
CID 12998652
2-methylsulfanyl-2,3,4,5,5a,6,7,8-octahydro-1H-1-benzazepine
CID 67912951
5-heptyl-6-hexan-3-yl-3,4-dihydro-2H-1,4-thiazine
CID 71089024
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
3,4-Dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123798516
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-methyl-6-undecan-4-yl-3,4-dihydro-2H-1,4-thiazine
CID 143716348
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

Frequently Asked Questions

What is the IUPAC name of 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine?
The IUPAC name of 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine (CID 143716587) is 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine.
What is the SMILES notation for 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine?
The canonical SMILES for 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine is CCCC1CCCC(CCC)C2=C1NCCS2.
What is the InChIKey of 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine?
The InChIKey is IBSQSHHHMIMCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS/c1-3-6-12-8-5-9-13(7-4-2)15-14(12)16-10-11-17-15/h12-13,16H,3-11H2,1-2H3.
What are the key properties of 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine?
5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine has a molecular weight of 253.45 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dipropyl-2,3,4,5,6,7,8,9-octahydrocyclohepta[b][1,4]thiazine is sourced from PubChem (CID 143716587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).