1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

C10H10F3NO4S — CID 170820839

IUPAC1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C(O)C(O)CS
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)5-1-2-6(7(3-5)14(17)18)9(16)8(15)4-19/h1-3,8-9,15-16,19H,4H2
InChIKeyGTDWCFAOLBIVEV-UHFFFAOYSA-N
MW297.25 g/mol
LogP1.94
Rot. Bonds4

About 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820839) has the molecular formula C10H10F3NO4S and a molecular weight of 297.25 g/mol. Its IUPAC name is 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820839
Molecular FormulaC10H10F3NO4S
Molecular Weight297.25 g/mol
Exact Mass297.03
IUPAC Name1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1C(O)C(O)CS
InChIInChI=1S/C10H10F3NO4S/c11-10(12,13)5-1-2-6(7(3-5)14(17)18)9(16)8(15)4-19/h1-3,8-9,15-16,19H,4H2
InChIKeyGTDWCFAOLBIVEV-UHFFFAOYSA-N
XLogP1.94
TPSA83.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.25
LogP ≤ 51.94
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

4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
2-(1,2-dihydroxy-3-sulfanylpropyl)-5-(trifluoromethyl)benzoic acid
CID 170820821
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820747
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63197190
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
3-chloro-1-(4-fluoro-2-nitrophenyl)propane-1,2-diol
CID 171862478
1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
CID 2754213

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820839) is 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is O=[N+]([O-])c1cc(C(F)(F)F)ccc1C(O)C(O)CS.
What is the InChIKey of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is GTDWCFAOLBIVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO4S/c11-10(12,13)5-1-2-6(7(3-5)14(17)18)9(16)8(15)4-19/h1-3,8-9,15-16,19H,4H2.
What are the key properties of 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 297.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).