2-propylsulfanyl-2H-azepine

C9H13NS — CID 91250555

IUPAC2-propylsulfanyl-2H-azepine
SMILESCCCSC1C=CC=CC=N1
InChIInChI=1S/C9H13NS/c1-2-8-11-9-6-4-3-5-7-10-9/h3-7,9H,2,8H2,1H3
InChIKeyLORKXAZFESHNGX-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.65
Rot. Bonds3

About 2-propylsulfanyl-2H-azepine

2-propylsulfanyl-2H-azepine (PubChem CID 91250555) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 2-propylsulfanyl-2H-azepine.

Molecular Properties

Compound Name2-propylsulfanyl-2H-azepine
PubChem CID91250555
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name2-propylsulfanyl-2H-azepine
SMILESCCCSC1C=CC=CC=N1
InChIInChI=1S/C9H13NS/c1-2-8-11-9-6-4-3-5-7-10-9/h3-7,9H,2,8H2,1H3
InChIKeyLORKXAZFESHNGX-UHFFFAOYSA-N
XLogP2.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

(2E,4Z)-N-methyl-3-methylsulfanylhexa-2,4-dien-1-imine
CID 90143961
5-ethylsulfanyl-2H-azepine
CID 143130070
(2Z,4E)-N-methyl-4-methylsulfanylhexa-2,4-dien-1-imine
CID 142189696
(2E)-3-ethylsulfanyl-N-methylpenta-2,4-dien-1-imine
CID 144617796

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfanyl-2H-azepine?
The IUPAC name of 2-propylsulfanyl-2H-azepine (CID 91250555) is 2-propylsulfanyl-2H-azepine.
What is the SMILES notation for 2-propylsulfanyl-2H-azepine?
The canonical SMILES for 2-propylsulfanyl-2H-azepine is CCCSC1C=CC=CC=N1.
What is the InChIKey of 2-propylsulfanyl-2H-azepine?
The InChIKey is LORKXAZFESHNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-8-11-9-6-4-3-5-7-10-9/h3-7,9H,2,8H2,1H3.
What are the key properties of 2-propylsulfanyl-2H-azepine?
2-propylsulfanyl-2H-azepine has a molecular weight of 167.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfanyl-2H-azepine is sourced from PubChem (CID 91250555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).