1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol

C9H11ClFNO2S — CID 170819947

IUPAC1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1c(F)cc(Cl)cc1C(O)C(O)CS
InChIInChI=1S/C9H11ClFNO2S/c10-4-1-5(8(12)6(11)2-4)9(14)7(13)3-15/h1-2,7,9,13-15H,3,12H2
InChIKeyDBRDZNFIIYMIBQ-UHFFFAOYSA-N
MW251.71 g/mol
LogP1.39
Rot. Bonds3

About 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol

1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819947) has the molecular formula C9H11ClFNO2S and a molecular weight of 251.71 g/mol. Its IUPAC name is 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819947
Molecular FormulaC9H11ClFNO2S
Molecular Weight251.71 g/mol
Exact Mass251.02
IUPAC Name1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
SMILESNc1c(F)cc(Cl)cc1C(O)C(O)CS
InChIInChI=1S/C9H11ClFNO2S/c10-4-1-5(8(12)6(11)2-4)9(14)7(13)3-15/h1-2,7,9,13-15H,3,12H2
InChIKeyDBRDZNFIIYMIBQ-UHFFFAOYSA-N
XLogP1.39
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-(2-amino-5-chloro-3-fluorophenyl)propane-1,2-diol
CID 170828108
1-(2-amino-5-chloro-3-fluorophenyl)-4-chlorobutane-1,2-diol
CID 171893871
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820394
tert-butyl N-[3-(2-amino-5-chloro-3-fluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832186
1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874048
1-(5-chloro-3-fluoro-2-hydroxyphenyl)propane-1,2,3-triol
CID 170817814
1-(4-amino-6-chloro-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819513
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
1-(2-amino-3,5-dichlorophenyl)-4-bromobutane-1,2-diol
CID 171892078
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol (CID 170819947) is 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol is Nc1c(F)cc(Cl)cc1C(O)C(O)CS.
What is the InChIKey of 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is DBRDZNFIIYMIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO2S/c10-4-1-5(8(12)6(11)2-4)9(14)7(13)3-15/h1-2,7,9,13-15H,3,12H2.
What are the key properties of 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol?
1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 251.71 g/mol, XLogP of 1.39, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).