ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene

C14H26N2S — CID 90742058

IUPACethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene
SMILESCC.CSC1=NCC2C[C@@H]3CCCCC[C@H]3N12
InChIInChI=1S/C12H20N2S.C2H6/c1-15-12-13-8-10-7-9-5-3-2-4-6-11(9)14(10)12;1-2/h9-11H,2-8H2,1H3;1-2H3/t9-,10?,11+;/m0./s1
InChIKeySPZFUYXBIIUHJH-BRYPQLQDSA-N
MW254.44 g/mol
LogP3.77
Rot. Bonds

About ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene

ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene (PubChem CID 90742058) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene.

Molecular Properties

Compound Nameethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene
PubChem CID90742058
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Nameethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene
SMILESCC.CSC1=NCC2C[C@@H]3CCCCC[C@H]3N12
InChIInChI=1S/C12H20N2S.C2H6/c1-15-12-13-8-10-7-9-5-3-2-4-6-11(9)14(10)12;1-2/h9-11H,2-8H2,1H3;1-2H3/t9-,10?,11+;/m0./s1
InChIKeySPZFUYXBIIUHJH-BRYPQLQDSA-N
XLogP3.77
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene with MolForge

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Related Compounds

(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene
CID 59465315
N,3,7-trimethyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]thiazol-2-imine
CID 155448831
CID 157639092
CID 157639092

Frequently Asked Questions

What is the IUPAC name of ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
The IUPAC name of ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene (CID 90742058) is ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene.
What is the SMILES notation for ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
The canonical SMILES for ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene is CC.CSC1=NCC2C[C@@H]3CCCCC[C@H]3N12.
What is the InChIKey of ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
The InChIKey is SPZFUYXBIIUHJH-BRYPQLQDSA-N. The full InChI is InChI=1S/C12H20N2S.C2H6/c1-15-12-13-8-10-7-9-5-3-2-4-6-11(9)14(10)12;1-2/h9-11H,2-8H2,1H3;1-2H3/t9-,10?,11+;/m0./s1.
What are the key properties of ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene?
ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene has a molecular weight of 254.44 g/mol, XLogP of 3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1R,8S)-3-methylsulfanyl-2,4-diazatricyclo[6.5.0.02,6]tridec-3-ene is sourced from PubChem (CID 90742058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).