4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide

C13H18FNO2S — CID 114009456

IUPAC4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide
SMILESO=C(NCCCCCCO)c1ccc(F)c(S)c1
InChIInChI=1S/C13H18FNO2S/c14-11-6-5-10(9-12(11)18)13(17)15-7-3-1-2-4-8-16/h5-6,9,16,18H,1-4,7-8H2,(H,15,17)
InChIKeySSPJAFYHSDMVSR-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.40
Rot. Bonds7

About 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide

4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide (PubChem CID 114009456) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide
PubChem CID114009456
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide
SMILESO=C(NCCCCCCO)c1ccc(F)c(S)c1
InChIInChI=1S/C13H18FNO2S/c14-11-6-5-10(9-12(11)18)13(17)15-7-3-1-2-4-8-16/h5-6,9,16,18H,1-4,7-8H2,(H,15,17)
InChIKeySSPJAFYHSDMVSR-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(5-hydroxypentyl)-3-methylbenzamide
CID 107317159
4-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371
4-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317186
4-chloro-N-(5-hydroxypentyl)benzamide
CID 107318437
4-fluoro-3-sulfanyl-N-(3,3,3-trifluoropropyl)benzamide
CID 107029487
N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
CID 107035417
N-[2-(diethylamino)ethyl]-4-fluoro-3-sulfanylbenzamide
CID 107019684
N-(2-cyclopentyloxyethyl)-4-fluoro-3-sulfanylbenzamide
CID 107030113
3,4-difluoro-N-heptylbenzamide
CID 91717416
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide
CID 107036494
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide (CID 114009456) is 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide is O=C(NCCCCCCO)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide?
The InChIKey is SSPJAFYHSDMVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c14-11-6-5-10(9-12(11)18)13(17)15-7-3-1-2-4-8-16/h5-6,9,16,18H,1-4,7-8H2,(H,15,17).
What are the key properties of 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide?
4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide has a molecular weight of 271.36 g/mol, XLogP of 2.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide is sourced from PubChem (CID 114009456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).