1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol

C10H12F3NO3S — CID 170820806

IUPAC1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CS)cc1OC(F)(F)F
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)17-8-3-5(1-2-6(8)14)9(16)7(15)4-18/h1-3,7,9,15-16,18H,4,14H2
InChIKeyFIIOCDHPRHXXGD-UHFFFAOYSA-N
MW283.27 g/mol
LogP1.49
Rot. Bonds4

About 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol

1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820806) has the molecular formula C10H12F3NO3S and a molecular weight of 283.27 g/mol. Its IUPAC name is 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820806
Molecular FormulaC10H12F3NO3S
Molecular Weight283.27 g/mol
Exact Mass283.05
IUPAC Name1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol
SMILESNc1ccc(C(O)C(O)CS)cc1OC(F)(F)F
InChIInChI=1S/C10H12F3NO3S/c11-10(12,13)17-8-3-5(1-2-6(8)14)9(16)7(15)4-18/h1-3,7,9,15-16,18H,4,14H2
InChIKeyFIIOCDHPRHXXGD-UHFFFAOYSA-N
XLogP1.49
TPSA75.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 51.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(6-aminonaphthalen-2-yl)-3-sulfanylpropane-1,2-diol
CID 170820652
2-amino-4-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820344
1-[2-amino-5-(trifluoromethoxy)phenyl]-4-sulfanylbutane-1,2-diol
CID 171875016
1-(3-amino-2,6-difluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819942
1-(3-fluoro-4-hydrazinylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819840
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
CID 58297453
1-[4-amino-3-(trifluoromethoxy)phenyl]-2-bromoethanone
CID 170997638
3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170826902
1-(3-amino-1,2-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820084
1-(4-tert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170820129
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820806) is 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol is Nc1ccc(C(O)C(O)CS)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is FIIOCDHPRHXXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3S/c11-10(12,13)17-8-3-5(1-2-6(8)14)9(16)7(15)4-18/h1-3,7,9,15-16,18H,4,14H2.
What are the key properties of 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol?
1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 283.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(trifluoromethoxy)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).