4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol

C12H18FNOS — CID 116504850

IUPAC4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol
SMILESCCSCCC(CO)Nc1cccc(F)c1
InChIInChI=1S/C12H18FNOS/c1-2-16-7-6-12(9-15)14-11-5-3-4-10(13)8-11/h3-5,8,12,14-15H,2,6-7,9H2,1H3
InChIKeyCQFQVQOFTTYORZ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.74
Rot. Bonds7

About 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol

4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol (PubChem CID 116504850) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol
PubChem CID116504850
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC Name4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol
SMILESCCSCCC(CO)Nc1cccc(F)c1
InChIInChI=1S/C12H18FNOS/c1-2-16-7-6-12(9-15)14-11-5-3-4-10(13)8-11/h3-5,8,12,14-15H,2,6-7,9H2,1H3
InChIKeyCQFQVQOFTTYORZ-UHFFFAOYSA-N
XLogP2.74
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoroanilino)-5-methylsulfanylpentan-1-ol
CID 103090157
2-(3-methylanilino)-4-methylsulfanylbutan-1-ol
CID 61048388
4-ethylsulfanyl-N-[1-(3-fluorophenyl)propan-2-yl]butan-2-amine
CID 113262395
2-N-(3-fluorophenyl)heptane-1,2-diamine
CID 65383612
3-ethyl-2-(3-fluoroanilino)pentanoic acid
CID 61319324
3-fluoro-N-[(3S)-2-methylpentan-3-yl]aniline
CID 93282117
3-(4-ethylsulfanylbutan-2-ylamino)benzoic acid
CID 102823435
2-(3-fluoroanilino)-3-hydroxypropanamide
CID 104711180
3-fluoro-N-(1-phenylbutan-2-yl)aniline
CID 79007275
2-(3-chloroanilino)-4-ethylsulfanylbutanamide
CID 116504285
1-(3-fluoroanilino)-2-(methylamino)ethanol
CID 69482385
2-(3-fluoroanilino)-2-(2-fluorophenyl)ethanol
CID 61048110

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol?
The IUPAC name of 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol (CID 116504850) is 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol.
What is the SMILES notation for 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol?
The canonical SMILES for 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol is CCSCCC(CO)Nc1cccc(F)c1.
What is the InChIKey of 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol?
The InChIKey is CQFQVQOFTTYORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-2-16-7-6-12(9-15)14-11-5-3-4-10(13)8-11/h3-5,8,12,14-15H,2,6-7,9H2,1H3.
What are the key properties of 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol?
4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol has a molecular weight of 243.35 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-2-(3-fluoroanilino)butan-1-ol is sourced from PubChem (CID 116504850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).