1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

C10H10ClF3O2S — CID 170820394

IUPAC1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C10H10ClF3O2S/c11-5-1-2-7(10(12,13)14)6(3-5)9(16)8(15)4-17/h1-3,8-9,15-17H,4H2
InChIKeyXNMMOMCWILZASP-UHFFFAOYSA-N
MW286.70 g/mol
LogP2.68
Rot. Bonds3

About 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol

1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (PubChem CID 170820394) has the molecular formula C10H10ClF3O2S and a molecular weight of 286.70 g/mol. Its IUPAC name is 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
PubChem CID170820394
Molecular FormulaC10H10ClF3O2S
Molecular Weight286.70 g/mol
Exact Mass286.00
IUPAC Name1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C10H10ClF3O2S/c11-5-1-2-7(10(12,13)14)6(3-5)9(16)8(15)4-17/h1-3,8-9,15-17H,4H2
InChIKeyXNMMOMCWILZASP-UHFFFAOYSA-N
XLogP2.68
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.70
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820398
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
1-(2-amino-5-chloro-3-fluorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819947
5-chloro-2-(1,2-dihydroxy-3-sulfanylpropyl)benzoic acid
CID 170820156
benzyl N-[4-[5-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171888943
1-(6-chloro-1H-indol-3-yl)-3-sulfanylpropane-1,2-diol
CID 170821278
3-amino-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,2-diol
CID 170829214
1-[5-amino-2-(trifluoromethyl)phenyl]-3-bromopropane-1,2-diol
CID 171860637
1,4-dichloro-2-[chloro-[2-(trifluoromethyl)phenyl]methyl]benzene
CID 63436291
1-[5-amino-2-(trifluoromethyl)phenyl]-3-(methylamino)propane-1,2-diol
CID 171858596
[5-chloro-2-(trifluoromethyl)phenyl]methanol
CID 2778112
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol (CID 170820394) is 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
The InChIKey is XNMMOMCWILZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O2S/c11-5-1-2-7(10(12,13)14)6(3-5)9(16)8(15)4-17/h1-3,8-9,15-17H,4H2.
What are the key properties of 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol?
1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol has a molecular weight of 286.70 g/mol, XLogP of 2.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170820394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).