1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol

C9H10Cl2O2S — CID 170819441

IUPAC1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H10Cl2O2S/c10-5-2-1-3-6(11)8(5)9(13)7(12)4-14/h1-3,7,9,12-14H,4H2
InChIKeyBUCCYSGSRGSCDE-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.32
Rot. Bonds3

About 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol

1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819441) has the molecular formula C9H10Cl2O2S and a molecular weight of 253.15 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
PubChem CID170819441
Molecular FormulaC9H10Cl2O2S
Molecular Weight253.15 g/mol
Exact Mass251.98
IUPAC Name1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol
SMILESOC(CS)C(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H10Cl2O2S/c10-5-2-1-3-6(11)8(5)9(13)7(12)4-14/h1-3,7,9,12-14H,4H2
InChIKeyBUCCYSGSRGSCDE-UHFFFAOYSA-N
XLogP2.32
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.32
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

3-sulfanyl-1-(2,3,6-trichlorophenyl)propane-1,2-diol
CID 170821094
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547
3-amino-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 170827623
1-[2,6-di(propan-2-yl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820724
(1R)-1-(2,6-dichlorophenyl)hexane-1,2-diol
CID 66633917
2-(aminomethyl)-1-(2,6-dichlorophenyl)butan-1-ol
CID 65188015
1-(2-bromo-6-chlorophenyl)-3-chloropropane-1,2-diol
CID 171863325
1-(2-chloro-6-methoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859154
4-bromo-1-(2-chloro-6-methylphenyl)butane-1,2-diol
CID 171891540
(1S,2S)-4-[2,4-dichloro-3-[(1R,2R)-1,2-dihydroxybutyl]phenyl]-1-(2,6-dichlorophenyl)butane-1,2-diol
CID 126575211
(1R,2R)-1-(2,6-dichlorophenyl)-2-hydroxypropan-1-olate
CID 144705772
4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900532

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol (CID 170819441) is 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol is OC(CS)C(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol?
The InChIKey is BUCCYSGSRGSCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2S/c10-5-2-1-3-6(11)8(5)9(13)7(12)4-14/h1-3,7,9,12-14H,4H2.
What are the key properties of 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol?
1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol has a molecular weight of 253.15 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).