2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide

C13H16FNO2S — CID 114241561

IUPAC2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide
SMILESCC1COCCC1NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H16FNO2S/c1-8-7-17-5-4-12(8)15-13(16)10-6-9(18)2-3-11(10)14/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,15,16)
InChIKeyPOKXRLSUBAYCRC-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.27
Rot. Bonds2

About 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide

2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide (PubChem CID 114241561) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide
PubChem CID114241561
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide
SMILESCC1COCCC1NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H16FNO2S/c1-8-7-17-5-4-12(8)15-13(16)10-6-9(18)2-3-11(10)14/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,15,16)
InChIKeyPOKXRLSUBAYCRC-UHFFFAOYSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(2-propan-2-ylcyclohexyl)-5-sulfanylbenzamide
CID 107033555
2-fluoro-5-methyl-N-(2-methyloxolan-3-yl)benzamide
CID 82726276
2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
CID 107035785
5-amino-2-fluoro-N-(2-methyloxolan-3-yl)benzamide
CID 82726014
N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide
CID 107033933
2-fluoro-5-methyl-N-(2-methylcyclopentyl)benzamide
CID 55171474
2-fluoro-N-[(2-methylcyclopropyl)methyl]-5-sulfanylbenzamide
CID 107035038
4-[(2,5-difluorobenzoyl)amino]oxolane-3-carboxylic acid
CID 66220763
5-(4-chlorophenyl)-N-(3-methyloxan-4-yl)pyridine-3-carboxamide
CID 166229070
4-amino-3-hydroxy-N-(3-methyloxan-4-yl)benzamide
CID 114240743
N-(2,3-dihydro-1-benzofuran-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030521
N-(2,4-dimethylcyclohexyl)-2-methyl-5-sulfanylbenzamide
CID 107030364

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide (CID 114241561) is 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide is CC1COCCC1NC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide?
The InChIKey is POKXRLSUBAYCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c1-8-7-17-5-4-12(8)15-13(16)10-6-9(18)2-3-11(10)14/h2-3,6,8,12,18H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide?
2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide has a molecular weight of 269.34 g/mol, XLogP of 2.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 114241561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).