4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide

C13H16FNO2S — CID 107036494

IUPAC4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide
SMILESO=C(NCC1(CCO)CC1)c1ccc(F)c(S)c1
InChIInChI=1S/C13H16FNO2S/c14-10-2-1-9(7-11(10)18)12(17)15-8-13(3-4-13)5-6-16/h1-2,7,16,18H,3-6,8H2,(H,15,17)
InChIKeyDGHYIJPUYYGYAW-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.01
Rot. Bonds5

About 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide

4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide (PubChem CID 107036494) has the molecular formula C13H16FNO2S and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide
PubChem CID107036494
Molecular FormulaC13H16FNO2S
Molecular Weight269.34 g/mol
Exact Mass269.09
IUPAC Name4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide
SMILESO=C(NCC1(CCO)CC1)c1ccc(F)c(S)c1
InChIInChI=1S/C13H16FNO2S/c14-10-2-1-9(7-11(10)18)12(17)15-8-13(3-4-13)5-6-16/h1-2,7,16,18H,3-6,8H2,(H,15,17)
InChIKeyDGHYIJPUYYGYAW-UHFFFAOYSA-N
XLogP2.01
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-nitrobenzamide
CID 114756205
4-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371
5-amino-2-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 114755659
4-fluoro-N-(6-hydroxyhexyl)-3-sulfanylbenzamide
CID 114009456
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-methoxy-4-methylbenzamide
CID 114751787
4-ethoxy-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 114751099
3-bromo-5-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzamide
CID 104957596
2,3,6-trifluoro-N-[[1-(2-hydroxyethyl)cyclobutyl]methyl]benzamide
CID 86816385
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-4-methyl-3-nitrobenzamide
CID 114751351
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-fluoro-3-methylbenzamide
CID 115455995
5-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-iodobenzamide
CID 104957603
N-[[1-(aminomethyl)cyclopentyl]methyl]-3,4-difluorobenzamide
CID 115365383

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide (CID 107036494) is 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide is O=C(NCC1(CCO)CC1)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide?
The InChIKey is DGHYIJPUYYGYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2S/c14-10-2-1-9(7-11(10)18)12(17)15-8-13(3-4-13)5-6-16/h1-2,7,16,18H,3-6,8H2,(H,15,17).
What are the key properties of 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide?
4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide has a molecular weight of 269.34 g/mol, XLogP of 2.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-3-sulfanylbenzamide is sourced from PubChem (CID 107036494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).