4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide

C13H16FNO2S — CID 111596850

IUPAC4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(O)CCSC2)ccc1F
InChIInChI=1S/C13H16FNO2S/c1-9-6-10(2-3-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyNASHUEBAVBOCGN-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.73
Rot. Bonds3

About 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide

4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide (PubChem CID 111596850) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
PubChem CID111596850
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
SMILESCc1cc(C(=O)NCC2(O)CCSC2)ccc1F
InChIInChI=1S/C13H16FNO2S/c1-9-6-10(2-3-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyNASHUEBAVBOCGN-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729
3-bromo-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111596827
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
CID 115455995
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]pyridine-4-carboxamide
CID 111597214
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
CID 111782022
N-[[1-(chloromethyl)cyclopentyl]methyl]-4-fluoro-3-methylbenzamide
CID 113294723
4-fluoro-3-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80528467
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
4-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-methylbenzamide
CID 115701270
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
N-[(3-hydroxythiolan-3-yl)methyl]-5-methylpyridine-3-carboxamide
CID 111596832

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
The IUPAC name of 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide (CID 111596850) is 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
The canonical SMILES for 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide is Cc1cc(C(=O)NCC2(O)CCSC2)ccc1F.
What is the InChIKey of 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
The InChIKey is NASHUEBAVBOCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-9-6-10(2-3-11(9)14)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16).
What are the key properties of 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide?
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide has a molecular weight of 269.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide is sourced from PubChem (CID 111596850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).