(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol

C9H10Cl2O2 — CID 90422655

IUPAC(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol
SMILESOCC[C@H](O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H10Cl2O2/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3,8,12-13H,4-5H2/t8-/m0/s1
InChIKeyIQZSMBLXVQXOTO-QMMMGPOBSA-N
MW221.08 g/mol
LogP2.41
Rot. Bonds3

About (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol

(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol (PubChem CID 90422655) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol
PubChem CID90422655
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol
SMILESOCC[C@H](O)c1c(Cl)cccc1Cl
InChIInChI=1S/C9H10Cl2O2/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3,8,12-13H,4-5H2/t8-/m0/s1
InChIKeyIQZSMBLXVQXOTO-QMMMGPOBSA-N
XLogP2.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-1-(2,6-dichlorophenyl)ethanol
CID 63519306
3-cyclopropyl-1-(2,6-dichlorophenyl)propan-1-ol
CID 115810911
2-amino-1-(2-chloro-6-fluorophenyl)butane-1,4-diol
CID 83925234
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171219710
3-(2,6-dichlorophenyl)-3-(dimethylamino)propan-1-ol
CID 83924924
(3R)-3-amino-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 55264930
(4S)-4-amino-4-(2,6-dichlorophenyl)butan-1-ol;hydrochloride
CID 171217462
1-(2,6-dichlorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 65150451
1-(2-chloro-6-fluorophenyl)-4-methylsulfonylbutan-1-ol
CID 65150848
(4R)-4-amino-4-(2-chloro-6-fluorophenyl)butan-1-ol;hydrochloride
CID 171200181
1-(2,6-dichlorophenyl)-4-(oxolan-2-yl)butan-1-ol
CID 65162393
1-(2-chloro-6-fluorophenyl)-3-(2-methoxyethoxy)propan-1-ol
CID 114275160

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol?
The IUPAC name of (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol (CID 90422655) is (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol.
What is the SMILES notation for (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol?
The canonical SMILES for (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol is OCC[C@H](O)c1c(Cl)cccc1Cl.
What is the InChIKey of (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol?
The InChIKey is IQZSMBLXVQXOTO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c10-6-2-1-3-7(11)9(6)8(13)4-5-12/h1-3,8,12-13H,4-5H2/t8-/m0/s1.
What are the key properties of (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol?
(1S)-1-(2,6-dichlorophenyl)propane-1,3-diol has a molecular weight of 221.08 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,6-dichlorophenyl)propane-1,3-diol is sourced from PubChem (CID 90422655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).