2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide

C12H16FNOS — CID 107019385

IUPAC2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
SMILESCCC(C)(C)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H16FNOS/c1-4-12(2,3)14-11(15)9-7-8(16)5-6-10(9)13/h5-7,16H,4H2,1-3H3,(H,14,15)
InChIKeyNSILHWUXMRZZOD-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.03
Rot. Bonds3

About 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide

2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide (PubChem CID 107019385) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
PubChem CID107019385
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide
SMILESCCC(C)(C)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C12H16FNOS/c1-4-12(2,3)14-11(15)9-7-8(16)5-6-10(9)13/h5-7,16H,4H2,1-3H3,(H,14,15)
InChIKeyNSILHWUXMRZZOD-UHFFFAOYSA-N
XLogP3.03
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 114174609
N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide
CID 107033256
2-fluoro-5-methyl-N-(2-methylpentan-2-yl)benzamide
CID 115605934
N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107037277
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493
2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-5-sulfanylbenzamide
CID 106357978
2-fluoro-N-[2-(methylamino)-2-oxoethyl]-5-sulfanylbenzamide
CID 107022570
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
2-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-5-methylbenzamide
CID 64557392
2-[(2,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 79793272
2-bromo-5-sulfanyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 107026909
tert-butyl 2-fluoro-5-sulfanylbenzoate
CID 107018184

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide (CID 107019385) is 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide is CCC(C)(C)NC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide?
The InChIKey is NSILHWUXMRZZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c1-4-12(2,3)14-11(15)9-7-8(16)5-6-10(9)13/h5-7,16H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide?
2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide has a molecular weight of 241.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-methylbutan-2-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 107019385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).