3-ethylsulfanyl-3-methylazepine

C9H13NS — CID 142497794

IUPAC3-ethylsulfanyl-3-methylazepine
SMILESCCSC1(C)C=CC=CN=C1
InChIInChI=1S/C9H13NS/c1-3-11-9(2)6-4-5-7-10-8-9/h4-8H,3H2,1-2H3
InChIKeyRPBHOFRNXCITQP-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.65
Rot. Bonds2

About 3-ethylsulfanyl-3-methylazepine

3-ethylsulfanyl-3-methylazepine (PubChem CID 142497794) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-ethylsulfanyl-3-methylazepine.

Molecular Properties

Compound Name3-ethylsulfanyl-3-methylazepine
PubChem CID142497794
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-ethylsulfanyl-3-methylazepine
SMILESCCSC1(C)C=CC=CN=C1
InChIInChI=1S/C9H13NS/c1-3-11-9(2)6-4-5-7-10-8-9/h4-8H,3H2,1-2H3
InChIKeyRPBHOFRNXCITQP-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,8-dihydro-1H-thieno[3,4-d]azepine
CID 57099393
2H-thieno[3,2-c]azepine
CID 70463907
N-[(E)-2-[(1E,3Z)-2-methylpenta-1,3-dienyl]sulfanylethenyl]methanimine
CID 132196708
3,3-Dimethyl-7-(propan-2-yldisulfanyl)azepine
CID 134275155
3,3-Dimethyl-7-methylsulfanylazepine
CID 134365115
4-Methyl-4-methylsulfanylazepine
CID 138721240
(E)-N-ethenyl-3-[(1E,3Z,5Z)-4-methylhepta-1,3,5-trienyl]sulfanylbut-2-en-1-imine
CID 141955722
6-(1-ethenylsulfanylethenyl)-4H-azepine
CID 143076341
5,5-Dimethylthieno[2,3-c]azepine
CID 143248532
5-Ethenyl-3,3-dimethyl-6-methylsulfanylazepine
CID 143288910
5,5-Dimethylthieno[2,3-c]azepine;ethane
CID 143335457
3-Methyl-3-(methyldisulfanyl)azepine
CID 149206048

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-3-methylazepine?
The IUPAC name of 3-ethylsulfanyl-3-methylazepine (CID 142497794) is 3-ethylsulfanyl-3-methylazepine.
What is the SMILES notation for 3-ethylsulfanyl-3-methylazepine?
The canonical SMILES for 3-ethylsulfanyl-3-methylazepine is CCSC1(C)C=CC=CN=C1.
What is the InChIKey of 3-ethylsulfanyl-3-methylazepine?
The InChIKey is RPBHOFRNXCITQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-11-9(2)6-4-5-7-10-8-9/h4-8H,3H2,1-2H3.
What are the key properties of 3-ethylsulfanyl-3-methylazepine?
3-ethylsulfanyl-3-methylazepine has a molecular weight of 167.28 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-3-methylazepine is sourced from PubChem (CID 142497794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).