3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol

C9H9Cl3O2S — CID 170821094

IUPAC3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
SMILESOC(CS)C(O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H9Cl3O2S/c10-4-1-2-5(11)8(12)7(4)9(14)6(13)3-15/h1-2,6,9,13-15H,3H2
InChIKeyKSYVVDQMLJXIHG-UHFFFAOYSA-N
MW287.60 g/mol
LogP2.97
Rot. Bonds3

About 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol

3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol (PubChem CID 170821094) has the molecular formula C9H9Cl3O2S and a molecular weight of 287.60 g/mol. Its IUPAC name is 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
PubChem CID170821094
Molecular FormulaC9H9Cl3O2S
Molecular Weight287.60 g/mol
Exact Mass285.94
IUPAC Name3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
SMILESOC(CS)C(O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H9Cl3O2S/c10-4-1-2-5(11)8(12)7(4)9(14)6(13)3-15/h1-2,6,9,13-15H,3H2
InChIKeyKSYVVDQMLJXIHG-UHFFFAOYSA-N
XLogP2.97
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.60
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170819441
3-bromo-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171861198
3-(methylamino)-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 171859151
1-(2-chloro-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819408
(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol
CID 126575211
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
1-(4-bromo-2-chlorophenyl)-3-sulfanylpropane-1,2-diol
CID 170820951
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
CID 171270454
4-(2,3,6-trichlorophenyl)hexane-1,2-diol
CID 83925200
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol;hydrochloride
CID 171270455
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
The IUPAC name of 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol (CID 170821094) is 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol.
What is the SMILES notation for 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
The canonical SMILES for 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol is OC(CS)C(O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
The InChIKey is KSYVVDQMLJXIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3O2S/c10-4-1-2-5(11)8(12)7(4)9(14)6(13)3-15/h1-2,6,9,13-15H,3H2.
What are the key properties of 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol?
3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol has a molecular weight of 287.60 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol is sourced from PubChem (CID 170821094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).