2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide

C16H14FNO2S — CID 19822425

IUPAC2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Sc1ccc(F)cc1C=O
InChIInChI=1S/C16H14FNO2S/c1-18(2)16(20)13-5-3-4-6-15(13)21-14-8-7-12(17)9-11(14)10-19/h3-10H,1-2H3
InChIKeyPVKSSXLBKTYXKE-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.49
Rot. Bonds4

About 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide

2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide (PubChem CID 19822425) has the molecular formula C16H14FNO2S and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide
PubChem CID19822425
Molecular FormulaC16H14FNO2S
Molecular Weight303.36 g/mol
Exact Mass303.07
IUPAC Name2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1Sc1ccc(F)cc1C=O
InChIInChI=1S/C16H14FNO2S/c1-18(2)16(20)13-5-3-4-6-15(13)21-14-8-7-12(17)9-11(14)10-19/h3-10H,1-2H3
InChIKeyPVKSSXLBKTYXKE-UHFFFAOYSA-N
XLogP3.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.49
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 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide?
The IUPAC name of 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide (CID 19822425) is 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide.
What is the SMILES notation for 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide?
The canonical SMILES for 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1Sc1ccc(F)cc1C=O.
What is the InChIKey of 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide?
The InChIKey is PVKSSXLBKTYXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2S/c1-18(2)16(20)13-5-3-4-6-15(13)21-14-8-7-12(17)9-11(14)10-19/h3-10H,1-2H3.
What are the key properties of 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide?
2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide has a molecular weight of 303.36 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-formylphenyl)sulfanyl-N,N-dimethylbenzamide is sourced from PubChem (CID 19822425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).