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

C11H13NS2 — CID 143490971

IUPAC7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
SMILESCSC1CC=C(C2=CC=CCC=N2)S1
InChIInChI=1S/C11H13NS2/c1-13-11-7-6-10(14-11)9-5-3-2-4-8-12-9/h2-3,5-6,8,11H,4,7H2,1H3
InChIKeyMDNQDBSFMFPFSN-UHFFFAOYSA-N
MW223.37 g/mol
LogP3.61
Rot. Bonds2

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

7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine (PubChem CID 143490971) has the molecular formula C11H13NS2 and a molecular weight of 223.37 g/mol. Its IUPAC name is 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine.

Molecular Properties

Compound Name7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
PubChem CID143490971
Molecular FormulaC11H13NS2
Molecular Weight223.37 g/mol
Exact Mass223.05
IUPAC Name7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
SMILESCSC1CC=C(C2=CC=CCC=N2)S1
InChIInChI=1S/C11H13NS2/c1-13-11-7-6-10(14-11)9-5-3-2-4-8-12-9/h2-3,5-6,8,11H,4,7H2,1H3
InChIKeyMDNQDBSFMFPFSN-UHFFFAOYSA-N
XLogP3.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1Z)-1-(2,3-dihydrothiophen-2-yl)buta-1,3-dienyl]ethanimine
CID 89188341
ethane;7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine
CID 143490970

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
The IUPAC name of 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine (CID 143490971) is 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine.
What is the SMILES notation for 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
The canonical SMILES for 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine is CSC1CC=C(C2=CC=CCC=N2)S1.
What is the InChIKey of 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
The InChIKey is MDNQDBSFMFPFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS2/c1-13-11-7-6-10(14-11)9-5-3-2-4-8-12-9/h2-3,5-6,8,11H,4,7H2,1H3.
What are the key properties of 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine?
7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine has a molecular weight of 223.37 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylsulfanyl-2,3-dihydrothiophen-5-yl)-3H-azepine is sourced from PubChem (CID 143490971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).