4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile

C15H10FNOS — CID 66356206

IUPAC4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(F)c(CSc2cccc(C=O)c2)c1
InChIInChI=1S/C15H10FNOS/c16-15-5-4-11(8-17)6-13(15)10-19-14-3-1-2-12(7-14)9-18/h1-7,9H,10H2
InChIKeyKCVRLAHWOKMFNR-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.80
Rot. Bonds4

About 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile

4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile (PubChem CID 66356206) has the molecular formula C15H10FNOS and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
PubChem CID66356206
Molecular FormulaC15H10FNOS
Molecular Weight271.32 g/mol
Exact Mass271.05
IUPAC Name4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(F)c(CSc2cccc(C=O)c2)c1
InChIInChI=1S/C15H10FNOS/c16-15-5-4-11(8-17)6-13(15)10-19-14-3-1-2-12(7-14)9-18/h1-7,9H,10H2
InChIKeyKCVRLAHWOKMFNR-UHFFFAOYSA-N
XLogP3.80
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79134404
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66356398
3-[(3-bromo-4-fluorophenyl)methylsulfanyl]benzaldehyde
CID 66353241
3-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 43302207
4-fluoro-3-[(3-formylpyrrol-1-yl)methyl]benzonitrile
CID 66407915
4-fluoro-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]benzonitrile
CID 61385273
3-fluoro-4-[(3-formylphenoxy)methyl]benzonitrile
CID 24708023
(5-cyano-2-fluorophenyl)methanesulfonyl fluoride
CID 165453498
3-formylbenzonitrile;propanal
CID 174810300
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-fluoro-3-(quinazolin-4-ylsulfanylmethyl)benzonitrile
CID 37080013

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile (CID 66356206) is 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile is N#Cc1ccc(F)c(CSc2cccc(C=O)c2)c1.
What is the InChIKey of 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile?
The InChIKey is KCVRLAHWOKMFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNOS/c16-15-5-4-11(8-17)6-13(15)10-19-14-3-1-2-12(7-14)9-18/h1-7,9H,10H2.
What are the key properties of 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile?
4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile has a molecular weight of 271.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-formylphenyl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 66356206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).