3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide

C11H12FNO2S — CID 167530390

IUPAC3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
SMILESCN(CCS)C(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3
InChIKeyIDNFWLDGQTXDHK-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.64
Rot. Bonds4

About 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide

3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide (PubChem CID 167530390) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
PubChem CID167530390
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide
SMILESCN(CCS)C(=O)c1ccc(C=O)c(F)c1
InChIInChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3
InChIKeyIDNFWLDGQTXDHK-UHFFFAOYSA-N
XLogP1.64
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethyl-p-toluamide
CID 75946
4-(2,3-Difluoro-4-methylbenzoyl)morpholine
CID 2210872
(4-Methylphenyl)-thiomorpholin-4-ylmethanone
CID 1251524
2-Fluoro-N,N-diisopropylbenzamide
CID 785786
4-(Pyrrolidine-1-carbonyl)benzaldehyde
CID 12788044
N,N-Diethyl-2,5-difluorobenzamide
CID 5044848
N-[(Z)-7-fluoro-8-sulfanyloct-6-enyl]benzamide
CID 46231327
N-butyl-N-ethyl-2-fluorobenzamide
CID 2164029
N,N,N',N'-Tetraethylterephthalamide
CID 139931
N-benzyl-3-fluoro-N-methylbenzamide
CID 962604
Benzamide, N,N-dibutyl-4-methyl-
CID 227911
4-Dimethylaminomethylbenzaldehyde
CID 193251

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide (CID 167530390) is 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide is CN(CCS)C(=O)c1ccc(C=O)c(F)c1.
What is the InChIKey of 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
The InChIKey is IDNFWLDGQTXDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c1-13(4-5-16)11(15)8-2-3-9(7-14)10(12)6-8/h2-3,6-7,16H,4-5H2,1H3.
What are the key properties of 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide?
3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide has a molecular weight of 241.29 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-formyl-N-methyl-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 167530390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).