4,4-difluoro-1-sulfanylazepane

C6H11F2NS — CID 143170881

IUPAC4,4-difluoro-1-sulfanylazepane
SMILESFC1(F)CCCN(S)CC1
InChIInChI=1S/C6H11F2NS/c7-6(8)2-1-4-9(10)5-3-6/h10H,1-5H2
InChIKeyIOJPXBXOZDUEAF-UHFFFAOYSA-N
MW167.22 g/mol
LogP1.95
Rot. Bonds

About 4,4-difluoro-1-sulfanylazepane

4,4-difluoro-1-sulfanylazepane (PubChem CID 143170881) has the molecular formula C6H11F2NS and a molecular weight of 167.22 g/mol. Its IUPAC name is 4,4-difluoro-1-sulfanylazepane.

Molecular Properties

Compound Name4,4-difluoro-1-sulfanylazepane
PubChem CID143170881
Molecular FormulaC6H11F2NS
Molecular Weight167.22 g/mol
Exact Mass167.06
IUPAC Name4,4-difluoro-1-sulfanylazepane
SMILESFC1(F)CCCN(S)CC1
InChIInChI=1S/C6H11F2NS/c7-6(8)2-1-4-9(10)5-3-6/h10H,1-5H2
InChIKeyIOJPXBXOZDUEAF-UHFFFAOYSA-N
XLogP1.95
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-sulfanylazepane?
The IUPAC name of 4,4-difluoro-1-sulfanylazepane (CID 143170881) is 4,4-difluoro-1-sulfanylazepane.
What is the SMILES notation for 4,4-difluoro-1-sulfanylazepane?
The canonical SMILES for 4,4-difluoro-1-sulfanylazepane is FC1(F)CCCN(S)CC1.
What is the InChIKey of 4,4-difluoro-1-sulfanylazepane?
The InChIKey is IOJPXBXOZDUEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NS/c7-6(8)2-1-4-9(10)5-3-6/h10H,1-5H2.
What are the key properties of 4,4-difluoro-1-sulfanylazepane?
4,4-difluoro-1-sulfanylazepane has a molecular weight of 167.22 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-sulfanylazepane is sourced from PubChem (CID 143170881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).