1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol

C10H13F2NO2S — CID 171874173

IUPAC1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(F)c(C(O)C(O)CCS)c(F)c1
InChIInChI=1S/C10H13F2NO2S/c11-6-3-5(13)4-7(12)9(6)10(15)8(14)1-2-16/h3-4,8,10,14-16H,1-2,13H2
InChIKeyBBSPXWLESHOUQM-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.26
Rot. Bonds4

About 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol

1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874173) has the molecular formula C10H13F2NO2S and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874173
Molecular FormulaC10H13F2NO2S
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol
SMILESNc1cc(F)c(C(O)C(O)CCS)c(F)c1
InChIInChI=1S/C10H13F2NO2S/c11-6-3-5(13)4-7(12)9(6)10(15)8(14)1-2-16/h3-4,8,10,14-16H,1-2,13H2
InChIKeyBBSPXWLESHOUQM-UHFFFAOYSA-N
XLogP1.26
TPSA66.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.26
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

4-amino-1-(4-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881338
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874607
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
1-(2,4,6-trifluorophenyl)butane-1,2,4-triol
CID 171872119
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
1-(2,6-difluoro-4-hydroxyphenyl)butane-1,2,4-triol
CID 171872259
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol (CID 171874173) is 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol is Nc1cc(F)c(C(O)C(O)CCS)c(F)c1.
What is the InChIKey of 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is BBSPXWLESHOUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2S/c11-6-3-5(13)4-7(12)9(6)10(15)8(14)1-2-16/h3-4,8,10,14-16H,1-2,13H2.
What are the key properties of 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol?
1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 249.28 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).