ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine

C15H25NS2 — CID 143490970

IUPACethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
SMILESCC.CC.CSC1CC=C(C2=CC=CCC=N2)S1
InChIInChI=1S/C11H13NS2.2C2H6/c1-13-11-7-6-10(14-11)9-5-3-2-4-8-12-9;2*1-2/h2-3,5-6,8,11H,4,7H2,1H3;2*1-2H3
InChIKeyZCYVURDLTADXRA-UHFFFAOYSA-N
MW283.51 g/mol
LogP5.66
Rot. Bonds2

About ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine

ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine (PubChem CID 143490970) has the molecular formula C15H25NS2 and a molecular weight of 283.51 g/mol. Its IUPAC name is ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine.

Molecular Properties

Compound Nameethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
PubChem CID143490970
Molecular FormulaC15H25NS2
Molecular Weight283.51 g/mol
Exact Mass283.14
IUPAC Nameethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
SMILESCC.CC.CSC1CC=C(C2=CC=CCC=N2)S1
InChIInChI=1S/C11H13NS2.2C2H6/c1-13-11-7-6-10(14-11)9-5-3-2-4-8-12-9;2*1-2/h2-3,5-6,8,11H,4,7H2,1H3;2*1-2H3
InChIKeyZCYVURDLTADXRA-UHFFFAOYSA-N
XLogP5.66
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dihydro-2H-thiopyran-6-yl)ethenyl]prop-2-en-1-imine;ethane
CID 143157766
7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
CID 143490971

Frequently Asked Questions

What is the IUPAC name of ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
The IUPAC name of ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine (CID 143490970) is ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine.
What is the SMILES notation for ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
The canonical SMILES for ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine is CC.CC.CSC1CC=C(C2=CC=CCC=N2)S1.
What is the InChIKey of ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
The InChIKey is ZCYVURDLTADXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2.2C2H6/c1-13-11-7-6-10(14-11)9-5-3-2-4-8-12-9;2*1-2/h2-3,5-6,8,11H,4,7H2,1H3;2*1-2H3.
What are the key properties of ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine has a molecular weight of 283.51 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine is sourced from PubChem (CID 143490970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).