3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline

C12H16FNOS — CID 65160977

IUPAC3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESNc1ccc(SCCC2CCCO2)c(F)c1
InChIInChI=1S/C12H16FNOS/c13-11-8-9(14)3-4-12(11)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyLYUYUVUWIALOPK-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.07
Rot. Bonds4

About 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline

3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline (PubChem CID 65160977) has the molecular formula C12H16FNOS and a molecular weight of 241.33 g/mol. Its IUPAC name is 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
PubChem CID65160977
Molecular FormulaC12H16FNOS
Molecular Weight241.33 g/mol
Exact Mass241.09
IUPAC Name3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESNc1ccc(SCCC2CCCO2)c(F)c1
InChIInChI=1S/C12H16FNOS/c13-11-8-9(14)3-4-12(11)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2
InChIKeyLYUYUVUWIALOPK-UHFFFAOYSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79830443
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79528225
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408
2-[2-(2,4-difluorophenyl)sulfanylethyl]-1,3-dioxane
CID 66475176
3-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 79133970
(1R)-1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]ethanol
CID 106496639
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylmethanamine
CID 106496521
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705
3-fluoro-4-(1-oxaspiro[4.5]decan-2-ylmethylsulfanyl)aniline
CID 102898379

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The IUPAC name of 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline (CID 65160977) is 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline is Nc1ccc(SCCC2CCCO2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The InChIKey is LYUYUVUWIALOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNOS/c13-11-8-9(14)3-4-12(11)16-7-5-10-2-1-6-15-10/h3-4,8,10H,1-2,5-7,14H2.
What are the key properties of 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline has a molecular weight of 241.33 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 65160977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).