2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide

C12H14FNOS2 — CID 107035785

IUPAC2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
SMILESO=C(NC1CCSCC1)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNOS2/c13-11-2-1-9(16)7-10(11)12(15)14-8-3-5-17-6-4-8/h1-2,7-8,16H,3-6H2,(H,14,15)
InChIKeyAFNAIBZADKKICT-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.74
Rot. Bonds2

About 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide

2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide (PubChem CID 107035785) has the molecular formula C12H14FNOS2 and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
PubChem CID107035785
Molecular FormulaC12H14FNOS2
Molecular Weight271.38 g/mol
Exact Mass271.05
IUPAC Name2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
SMILESO=C(NC1CCSCC1)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNOS2/c13-11-2-1-9(16)7-10(11)12(15)14-8-3-5-17-6-4-8/h1-2,7-8,16H,3-6H2,(H,14,15)
InChIKeyAFNAIBZADKKICT-UHFFFAOYSA-N
XLogP2.74
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.74
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

N-(2,2-diethyloxan-4-yl)-2-fluoro-5-sulfanylbenzamide
CID 107033933
2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
CID 107298606
N-(1,1-dioxothian-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030226
2,3-difluoro-N-(thian-4-yl)benzamide
CID 115605205
N-(3-ethylcyclohexyl)-2-fluoro-5-sulfanylbenzamide
CID 107031015
N-(1-ethylpiperidin-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107025232
2-fluoro-N-(2-propan-2-ylcyclohexyl)-5-sulfanylbenzamide
CID 107033555
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
2-fluoro-N-(3-methyloxan-4-yl)-5-sulfanylbenzamide
CID 114241561
2-fluoro-5-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 62515661
2,5-difluoro-N-piperidin-4-ylbenzamide
CID 24690587
N-(2,3-dihydro-1-benzofuran-3-yl)-2-fluoro-5-sulfanylbenzamide
CID 107030521

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide?
The IUPAC name of 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide (CID 107035785) is 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide.
What is the SMILES notation for 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide?
The canonical SMILES for 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide is O=C(NC1CCSCC1)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide?
The InChIKey is AFNAIBZADKKICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS2/c13-11-2-1-9(16)7-10(11)12(15)14-8-3-5-17-6-4-8/h1-2,7-8,16H,3-6H2,(H,14,15).
What are the key properties of 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide?
2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide has a molecular weight of 271.38 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide is sourced from PubChem (CID 107035785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).