ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene

C16H31NS — CID 143716695

IUPACethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCC.CC1CCCCCCCCC2=C1SCCN2
InChIInChI=1S/C14H25NS.C2H6/c1-12-8-6-4-2-3-5-7-9-13-14(12)16-11-10-15-13;1-2/h12,15H,2-11H2,1H3;1-2H3
InChIKeyPGOZEEOMDKXXSW-UHFFFAOYSA-N
MW269.50 g/mol
LogP5.33
Rot. Bonds

About ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene

ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene (PubChem CID 143716695) has the molecular formula C16H31NS and a molecular weight of 269.50 g/mol. Its IUPAC name is ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene.

Molecular Properties

Compound Nameethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
PubChem CID143716695
Molecular FormulaC16H31NS
Molecular Weight269.50 g/mol
Exact Mass269.22
IUPAC Nameethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene
SMILESCC.CC1CCCCCCCCC2=C1SCCN2
InChIInChI=1S/C14H25NS.C2H6/c1-12-8-6-4-2-3-5-7-9-13-14(12)16-11-10-15-13;1-2/h12,15H,2-11H2,1H3;1-2H3
InChIKeyPGOZEEOMDKXXSW-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.50
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4,5,6,7,8,9,10-octahydro-2H-cycloocta[b][1,4]thiazine
CID 12998652
2-Isopropyl-3-isobutyl-5,6-dihydro-4H-1,4-thiazin
CID 12998653
5-heptyl-6-hexan-3-yl-3,4-dihydro-2H-1,4-thiazine
CID 71089024
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
5,11-Dipropyl-2,3,4,5,6,7,8,9,10,11-decahydrocyclonona[b][1,4]thiazine
CID 143716495

Frequently Asked Questions

What is the IUPAC name of ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
The IUPAC name of ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene (CID 143716695) is ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene.
What is the SMILES notation for ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
The canonical SMILES for ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene is CC.CC1CCCCCCCCC2=C1SCCN2.
What is the InChIKey of ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
The InChIKey is PGOZEEOMDKXXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NS.C2H6/c1-12-8-6-4-2-3-5-7-9-13-14(12)16-11-10-15-13;1-2/h12,15H,2-11H2,1H3;1-2H3.
What are the key properties of ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene?
ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene has a molecular weight of 269.50 g/mol, XLogP of 5.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;10-methyl-12-thia-15-azabicyclo[9.4.0]pentadec-1(11)-ene is sourced from PubChem (CID 143716695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).