1-(2-methylsulfanylethyl)azepane

C9H19NS — CID 127272536

IUPAC1-(2-methylsulfanylethyl)azepane
SMILESCSCCN1CCCCCC1
InChIInChI=1S/C9H19NS/c1-11-9-8-10-6-4-2-3-5-7-10/h2-9H2,1H3
InChIKeyYTBGCVWZKJKUIE-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.23
Rot. Bonds3

About 1-(2-methylsulfanylethyl)azepane

1-(2-methylsulfanylethyl)azepane (PubChem CID 127272536) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)azepane.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)azepane
PubChem CID127272536
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name1-(2-methylsulfanylethyl)azepane
SMILESCSCCN1CCCCCC1
InChIInChI=1S/C9H19NS/c1-11-9-8-10-6-4-2-3-5-7-10/h2-9H2,1H3
InChIKeyYTBGCVWZKJKUIE-UHFFFAOYSA-N
XLogP2.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Butyl-1,4-thiazepane
CID 13086750
1-[3-(Ethylthio)propyl]hexahydro-2h-azepine-2-thione
CID 45118736
1-[2-(Ethylthio)ethyl]hexahydro-2h-azepine-2-thione
CID 129806318
3-Fluoro-1-(2-methylsulfanylethyl)azepane
CID 130891345
Trifluoro-[(4-methylsulfanylazepan-1-yl)methyl]boranuide
CID 133623282
Dimethyl-(2-methylsulfanylethyl)-octylazanium
CID 14625661
Ethyl azepane-1-carbodithioate
CID 14647365
3-(Azepan-1-yl)propane-1-thiol
CID 23362383
2-(Azepan-1-yl)ethane-1-thiol
CID 23453015
1-(Azepan-1-yl)ethanethiol
CID 23453020
1-Methylazepane-4-thiol
CID 65071329
1-Ethylazepane-4-thiol
CID 65076350

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylethyl)azepane?
The IUPAC name of 1-(2-methylsulfanylethyl)azepane (CID 127272536) is 1-(2-methylsulfanylethyl)azepane.
What is the SMILES notation for 1-(2-methylsulfanylethyl)azepane?
The canonical SMILES for 1-(2-methylsulfanylethyl)azepane is CSCCN1CCCCCC1.
What is the InChIKey of 1-(2-methylsulfanylethyl)azepane?
The InChIKey is YTBGCVWZKJKUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c1-11-9-8-10-6-4-2-3-5-7-10/h2-9H2,1H3.
What are the key properties of 1-(2-methylsulfanylethyl)azepane?
1-(2-methylsulfanylethyl)azepane has a molecular weight of 173.32 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)azepane is sourced from PubChem (CID 127272536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).