N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide

C12H14FNO2S2 — CID 113355825

IUPACN-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
SMILESO=C(NCC1CSCCS1)c1ccc(O)cc1F
InChIInChI=1S/C12H14FNO2S2/c13-11-5-8(15)1-2-10(11)12(16)14-6-9-7-17-3-4-18-9/h1-2,5,9,15H,3-4,6-7H2,(H,14,16)
InChIKeyPUHZJLHJCRQDQF-UHFFFAOYSA-N
MW287.38 g/mol
LogP2.11
Rot. Bonds3

About N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide

N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide (PubChem CID 113355825) has the molecular formula C12H14FNO2S2 and a molecular weight of 287.38 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
PubChem CID113355825
Molecular FormulaC12H14FNO2S2
Molecular Weight287.38 g/mol
Exact Mass287.04
IUPAC NameN-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide
SMILESO=C(NCC1CSCCS1)c1ccc(O)cc1F
InChIInChI=1S/C12H14FNO2S2/c13-11-5-8(15)1-2-10(11)12(16)14-6-9-7-17-3-4-18-9/h1-2,5,9,15H,3-4,6-7H2,(H,14,16)
InChIKeyPUHZJLHJCRQDQF-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzamide
CID 115684594
5-bromo-N-(1,4-dithian-2-ylmethyl)-2-hydroxybenzamide
CID 103741677
N-(1,4-dithian-2-ylmethyl)-1-hydroxynaphthalene-2-carboxamide
CID 115687797
2-bromo-N-(1,4-dithian-2-ylmethyl)benzamide
CID 115684611
N-[(2-bromocyclohexyl)methyl]-2-fluoro-4-hydroxybenzamide
CID 107677675
2,4-dihydroxy-N-(thiolan-2-ylmethyl)benzamide
CID 103750362
2-chloro-N-(1,4-dithian-2-ylmethyl)pyridine-3-carboxamide
CID 115687003
2-fluoro-4-hydroxy-N-(oxolan-2-ylmethyl)benzamide
CID 113355583
N-(1,4-dithian-2-ylmethyl)-3-fluoro-2-(propylamino)pyridine-4-carboxamide
CID 105387471
N-(1,4-dithian-2-ylmethyl)-4-(methylamino)benzamide
CID 113489585
2-(1,4-dithian-2-ylmethylcarbamoyl)-3,6-dimethylbenzoic acid
CID 103429338
3-bromo-N-[[(2R)-1,4-dithian-2-yl]methyl]thiophene-2-carboxamide
CID 124569559

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide (CID 113355825) is N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide is O=C(NCC1CSCCS1)c1ccc(O)cc1F.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide?
The InChIKey is PUHZJLHJCRQDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S2/c13-11-5-8(15)1-2-10(11)12(16)14-6-9-7-17-3-4-18-9/h1-2,5,9,15H,3-4,6-7H2,(H,14,16).
What are the key properties of N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide?
N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide has a molecular weight of 287.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-2-fluoro-4-hydroxybenzamide is sourced from PubChem (CID 113355825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).