2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide

C13H18FNOS — CID 114174609

IUPAC2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
SMILESCCC(C)(CC)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H18FNOS/c1-4-13(3,5-2)15-12(16)10-8-9(17)6-7-11(10)14/h6-8,17H,4-5H2,1-3H3,(H,15,16)
InChIKeyVYFLNAATKLCVNX-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.42
Rot. Bonds4

About 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide

2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide (PubChem CID 114174609) has the molecular formula C13H18FNOS and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide.

Molecular Properties

Compound Name2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
PubChem CID114174609
Molecular FormulaC13H18FNOS
Molecular Weight255.36 g/mol
Exact Mass255.11
IUPAC Name2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide
SMILESCCC(C)(CC)NC(=O)c1cc(S)ccc1F
InChIInChI=1S/C13H18FNOS/c1-4-13(3,5-2)15-12(16)10-8-9(17)6-7-11(10)14/h6-8,17H,4-5H2,1-3H3,(H,15,16)
InChIKeyVYFLNAATKLCVNX-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.42
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-(2-methylbutan-2-yl)-5-sulfanylbenzamide
CID 107019385
2-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-5-methylbenzamide
CID 64557392
N-[2-(tert-butylamino)-2-oxoethyl]-2-fluoro-5-sulfanylbenzamide
CID 107033256
N-(1-hydroxy-3-methylpentan-3-yl)-2-methyl-5-sulfanylbenzamide
CID 106173286
2-chloro-N-(1-hydroxy-3-methylpentan-3-yl)-5-sulfanylbenzamide
CID 106173291
N-(1-amino-2-methylbutan-2-yl)-2-fluoro-5-methylbenzamide
CID 64551129
N-(1-bromo-2-methylbutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 114314327
2,4,5-trifluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002324
4-chloro-2-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzamide
CID 110002687
N-[(4-ethylphenyl)methyl]-2-fluoro-5-sulfanylbenzamide
CID 107037277
2-fluoro-4-methoxy-N-(3-methylpentan-3-yl)benzamide
CID 113235181
2-fluoro-N-hexyl-5-sulfanylbenzamide
CID 107030493

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide?
The IUPAC name of 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide (CID 114174609) is 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide.
What is the SMILES notation for 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide?
The canonical SMILES for 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide is CCC(C)(CC)NC(=O)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide?
The InChIKey is VYFLNAATKLCVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNOS/c1-4-13(3,5-2)15-12(16)10-8-9(17)6-7-11(10)14/h6-8,17H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide?
2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide has a molecular weight of 255.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(3-methylpentan-3-yl)-5-sulfanylbenzamide is sourced from PubChem (CID 114174609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).