1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol

C12H17ClFNO2S — CID 115477531

IUPAC1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-2-5-15-7-9(16)8-18(17)10-3-4-12(14)11(13)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3
InChIKeyACHURIMKALFKAX-UHFFFAOYSA-N
MW293.79 g/mol
LogP1.95
Rot. Bonds7

About 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol

1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol (PubChem CID 115477531) has the molecular formula C12H17ClFNO2S and a molecular weight of 293.79 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
PubChem CID115477531
Molecular FormulaC12H17ClFNO2S
Molecular Weight293.79 g/mol
Exact Mass293.07
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H17ClFNO2S/c1-2-5-15-7-9(16)8-18(17)10-3-4-12(14)11(13)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3
InChIKeyACHURIMKALFKAX-UHFFFAOYSA-N
XLogP1.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 51.95
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

1-(3-chloro-4-fluorophenyl)sulfinyl-3-(2-methylpropylamino)propan-2-ol
CID 115477533
1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 113318017
1-(4-chlorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318003
ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate
CID 113318090
2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene
CID 115477393
1-(3,4-difluorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64650987
1-(4-fluorophenyl)sulfinyl-3-(2-methoxyethylamino)propan-2-ol
CID 113318016
methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
CID 115477184
4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol
CID 64897808
ethyl 2-(3-chloro-4-fluorophenyl)sulfinylacetate
CID 115477193
2-chloro-1-fluoro-4-methylsulfinylbenzene
CID 130622435
2-(3-chloro-4-fluorophenyl)sulfinyl-1-(4-methoxyphenyl)ethanamine
CID 115477299

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol (CID 115477531) is 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol is CCCNCC(O)CS(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
The InChIKey is ACHURIMKALFKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO2S/c1-2-5-15-7-9(16)8-18(17)10-3-4-12(14)11(13)6-10/h3-4,6,9,15-16H,2,5,7-8H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol?
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol has a molecular weight of 293.79 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol is sourced from PubChem (CID 115477531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).