1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol

C9H9F2NO4S — CID 170820569

IUPAC1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1c(F)cc(C(O)C(O)CS)cc1F
InChIInChI=1S/C9H9F2NO4S/c10-5-1-4(9(14)7(13)3-17)2-6(11)8(5)12(15)16/h1-2,7,9,13-14,17H,3H2
InChIKeyQKVMBVNOHMZXJY-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.20
Rot. Bonds4

About 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol

1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170820569) has the molecular formula C9H9F2NO4S and a molecular weight of 265.24 g/mol. Its IUPAC name is 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170820569
Molecular FormulaC9H9F2NO4S
Molecular Weight265.24 g/mol
Exact Mass265.02
IUPAC Name1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1c(F)cc(C(O)C(O)CS)cc1F
InChIInChI=1S/C9H9F2NO4S/c10-5-1-4(9(14)7(13)3-17)2-6(11)8(5)12(15)16/h1-2,7,9,13-14,17H,3H2
InChIKeyQKVMBVNOHMZXJY-UHFFFAOYSA-N
XLogP1.20
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 102764
(1S)-1-(4-nitrophenyl)ethan-1-ol
CID 9815318
1-(4-Nitrophenyl)ethan-1-ol
CID 592376
1-(4-Nitrophenyl)ethane-1,2-diol
CID 4117200
(1R,2R)-1-(4-nitrophenyl)propane-1,2,3-triol
CID 688159
(1R,2S)-1-(4-nitrophenyl)propane-1,2,3-triol
CID 688161
1-(4'-Nitrophenyl)-2-propen-1-ol
CID 129923
3-Fluoro-4-nitrobenzyl alcohol
CID 2774658
(2-Fluoro-4-nitrophenyl)methanol
CID 17981733
(1S,2R)-1-(4-nitrophenyl)propane-1,2,3-triol
CID 688158
(1S,2S)-1-(4-nitrophenyl)propane-1,2,3-triol
CID 688160
1-(4-Nitrophenyl)-3-buten-1-ol
CID 6424220

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol (CID 170820569) is 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol is O=[N+]([O-])c1c(F)cc(C(O)C(O)CS)cc1F.
What is the InChIKey of 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is QKVMBVNOHMZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO4S/c10-5-1-4(9(14)7(13)3-17)2-6(11)8(5)12(15)16/h1-2,7,9,13-14,17H,3H2.
What are the key properties of 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol?
1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 265.24 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-4-nitrophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).