3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde

C14H18FNOS — CID 114237292

IUPAC3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde
SMILESCSC1CCCN(c2cc(F)cc(C=O)c2)CC1
InChIInChI=1S/C14H18FNOS/c1-18-14-3-2-5-16(6-4-14)13-8-11(10-17)7-12(15)9-13/h7-10,14H,2-6H2,1H3
InChIKeyGEJSUWGCNVFZOS-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.36
Rot. Bonds3

About 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde

3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde (PubChem CID 114237292) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde
PubChem CID114237292
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde
SMILESCSC1CCCN(c2cc(F)cc(C=O)c2)CC1
InChIInChI=1S/C14H18FNOS/c1-18-14-3-2-5-16(6-4-14)13-8-11(10-17)7-12(15)9-13/h7-10,14H,2-6H2,1H3
InChIKeyGEJSUWGCNVFZOS-UHFFFAOYSA-N
XLogP3.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde?
The IUPAC name of 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde (CID 114237292) is 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde.
What is the SMILES notation for 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde?
The canonical SMILES for 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde is CSC1CCCN(c2cc(F)cc(C=O)c2)CC1.
What is the InChIKey of 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde?
The InChIKey is GEJSUWGCNVFZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS/c1-18-14-3-2-5-16(6-4-14)13-8-11(10-17)7-12(15)9-13/h7-10,14H,2-6H2,1H3.
What are the key properties of 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde?
3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde has a molecular weight of 267.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methylsulfanylazepan-1-yl)benzaldehyde is sourced from PubChem (CID 114237292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).