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

C13H16FNO2S — CID 111782022

IUPAC2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCSC2)c(F)c1
InChIInChI=1S/C13H16FNO2S/c1-9-2-3-10(11(14)6-9)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyXOAVCPJHSMPOME-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.73
Rot. Bonds3

About 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide

2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide (PubChem CID 111782022) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
PubChem CID111782022
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCC2(O)CCSC2)c(F)c1
InChIInChI=1S/C13H16FNO2S/c1-9-2-3-10(11(14)6-9)12(16)15-7-13(17)4-5-18-8-13/h2-3,6,17H,4-5,7-8H2,1H3,(H,15,16)
InChIKeyXOAVCPJHSMPOME-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

2-fluoro-N-[(4-hydroxythian-4-yl)methyl]-5-methylbenzamide
CID 71989711
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-fluoro-4-methylbenzamide
CID 115456835
4-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 111596850
2-chloro-N-[(3-hydroxythiolan-3-yl)methyl]-3-methylbenzamide
CID 109399417
2-amino-N-[(1-hydroxycyclopentyl)methyl]-5-methylbenzamide
CID 65106081
4-amino-2-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 65117447
2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-(4-methylphenyl)benzamide
CID 111486212
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
4-[[(2-fluoro-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438527
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]-3-methylbenzamide
CID 111484729

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
The IUPAC name of 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide (CID 111782022) is 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
The canonical SMILES for 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCC2(O)CCSC2)c(F)c1.
What is the InChIKey of 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
The InChIKey is XOAVCPJHSMPOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-9-2-3-10(11(14)6-9)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 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide?
2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-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 2-fluoro-N-[(3-hydroxythiolan-3-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 111782022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).