6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine

C11H16N2S — CID 14115556

IUPAC6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine
SMILESCSC1=CN=C(N2CCCC2)CC=C1
InChIInChI=1S/C11H16N2S/c1-14-10-5-4-6-11(12-9-10)13-7-2-3-8-13/h4-5,9H,2-3,6-8H2,1H3
InChIKeyPPCLGRJKPHJGQV-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.64
Rot. Bonds1

About 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine

6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine (PubChem CID 14115556) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine.

Molecular Properties

Compound Name6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine
PubChem CID14115556
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine
SMILESCSC1=CN=C(N2CCCC2)CC=C1
InChIInChI=1S/C11H16N2S/c1-14-10-5-4-6-11(12-9-10)13-7-2-3-8-13/h4-5,9H,2-3,6-8H2,1H3
InChIKeyPPCLGRJKPHJGQV-UHFFFAOYSA-N
XLogP2.64
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine?
The IUPAC name of 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine (CID 14115556) is 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine.
What is the SMILES notation for 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine?
The canonical SMILES for 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine is CSC1=CN=C(N2CCCC2)CC=C1.
What is the InChIKey of 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine?
The InChIKey is PPCLGRJKPHJGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-14-10-5-4-6-11(12-9-10)13-7-2-3-8-13/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine?
6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine has a molecular weight of 208.33 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-pyrrolidin-1-yl-3H-azepine is sourced from PubChem (CID 14115556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).