2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide

C12H14FNOS2 — CID 107298606

IUPAC2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNOS2/c13-11-2-1-9(16)5-10(11)12(15)14-6-8-3-4-17-7-8/h1-2,5,8,16H,3-4,6-7H2,(H,14,15)
InChIKeyIEZSCIDVGUQKQJ-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.60
Rot. Bonds3

About 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide

2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide (PubChem CID 107298606) has the molecular formula C12H14FNOS2 and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
PubChem CID107298606
Molecular FormulaC12H14FNOS2
Molecular Weight271.38 g/mol
Exact Mass271.05
IUPAC Name2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide
SMILESO=C(NCC1CCSC1)c1cc(S)ccc1F
InChIInChI=1S/C12H14FNOS2/c13-11-2-1-9(16)5-10(11)12(15)14-6-8-3-4-17-7-8/h1-2,5,8,16H,3-4,6-7H2,(H,14,15)
InChIKeyIEZSCIDVGUQKQJ-UHFFFAOYSA-N
XLogP2.60
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.60
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-5-(4-hydroxybut-1-ynyl)-N-(thiolan-3-ylmethyl)benzamide
CID 107297902
2-fluoro-5-sulfanyl-N-(thian-4-yl)benzamide
CID 107035785
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107029927
2-fluoro-N-[(2-methylcyclopropyl)methyl]-5-sulfanylbenzamide
CID 107035038
2,3-difluoro-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107295633
5-chloro-2-(ethylamino)-N-(thiolan-3-ylmethyl)benzamide
CID 107298119
2-bromo-N-(thiolan-3-ylmethyl)benzamide
CID 107296407
2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296385
N-[[(3R)-thiolan-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 129479833
5-bromo-2-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107303210
5-amino-4-fluoro-2-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107298197
2,5-difluoro-3-nitro-N-(thiolan-3-ylmethyl)benzamide
CID 107295614

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide?
The IUPAC name of 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide (CID 107298606) is 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide.
What is the SMILES notation for 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide?
The canonical SMILES for 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide is O=C(NCC1CCSC1)c1cc(S)ccc1F.
What is the InChIKey of 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide?
The InChIKey is IEZSCIDVGUQKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS2/c13-11-2-1-9(16)5-10(11)12(15)14-6-8-3-4-17-7-8/h1-2,5,8,16H,3-4,6-7H2,(H,14,15).
What are the key properties of 2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide?
2-fluoro-5-sulfanyl-N-(thiolan-3-ylmethyl)benzamide has a molecular weight of 271.38 g/mol, XLogP of 2.60, 3 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-(thiolan-3-ylmethyl)benzamide is sourced from PubChem (CID 107298606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).