3-fluoro-1-(2-methylsulfanylethyl)azepane

C9H18FNS — CID 130891345

IUPAC3-fluoro-1-(2-methylsulfanylethyl)azepane
SMILESCSCCN1CCCCC(F)C1
InChIInChI=1S/C9H18FNS/c1-12-7-6-11-5-3-2-4-9(10)8-11/h9H,2-8H2,1H3
InChIKeyOMODXNYFGBRXCB-UHFFFAOYSA-N
MW191.31 g/mol
LogP2.17
Rot. Bonds3

About 3-fluoro-1-(2-methylsulfanylethyl)azepane

3-fluoro-1-(2-methylsulfanylethyl)azepane (PubChem CID 130891345) has the molecular formula C9H18FNS and a molecular weight of 191.31 g/mol. Its IUPAC name is 3-fluoro-1-(2-methylsulfanylethyl)azepane.

Molecular Properties

Compound Name3-fluoro-1-(2-methylsulfanylethyl)azepane
PubChem CID130891345
Molecular FormulaC9H18FNS
Molecular Weight191.31 g/mol
Exact Mass191.11
IUPAC Name3-fluoro-1-(2-methylsulfanylethyl)azepane
SMILESCSCCN1CCCCC(F)C1
InChIInChI=1S/C9H18FNS/c1-12-7-6-11-5-3-2-4-9(10)8-11/h9H,2-8H2,1H3
InChIKeyOMODXNYFGBRXCB-UHFFFAOYSA-N
XLogP2.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methylsulfanylethyl)azepane?
The IUPAC name of 3-fluoro-1-(2-methylsulfanylethyl)azepane (CID 130891345) is 3-fluoro-1-(2-methylsulfanylethyl)azepane.
What is the SMILES notation for 3-fluoro-1-(2-methylsulfanylethyl)azepane?
The canonical SMILES for 3-fluoro-1-(2-methylsulfanylethyl)azepane is CSCCN1CCCCC(F)C1.
What is the InChIKey of 3-fluoro-1-(2-methylsulfanylethyl)azepane?
The InChIKey is OMODXNYFGBRXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18FNS/c1-12-7-6-11-5-3-2-4-9(10)8-11/h9H,2-8H2,1H3.
What are the key properties of 3-fluoro-1-(2-methylsulfanylethyl)azepane?
3-fluoro-1-(2-methylsulfanylethyl)azepane has a molecular weight of 191.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methylsulfanylethyl)azepane is sourced from PubChem (CID 130891345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).