3-(2-chlorophenyl)sulfanylpropane-1,2-diol

C9H11ClO2S — CID 78912037

IUPAC3-(2-chlorophenyl)sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1ccccc1Cl
InChIInChI=1S/C9H11ClO2S/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,11-12H,5-6H2
InChIKeyXSLAEIMMKBODGK-UHFFFAOYSA-N
MW218.70 g/mol
LogP1.79
Rot. Bonds4

About 3-(2-chlorophenyl)sulfanylpropane-1,2-diol

3-(2-chlorophenyl)sulfanylpropane-1,2-diol (PubChem CID 78912037) has the molecular formula C9H11ClO2S and a molecular weight of 218.70 g/mol. Its IUPAC name is 3-(2-chlorophenyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(2-chlorophenyl)sulfanylpropane-1,2-diol
PubChem CID78912037
Molecular FormulaC9H11ClO2S
Molecular Weight218.70 g/mol
Exact Mass218.02
IUPAC Name3-(2-chlorophenyl)sulfanylpropane-1,2-diol
SMILESOCC(O)CSc1ccccc1Cl
InChIInChI=1S/C9H11ClO2S/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,11-12H,5-6H2
InChIKeyXSLAEIMMKBODGK-UHFFFAOYSA-N
XLogP1.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.70
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)sulfanyl-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 66143233
4-[3-(2-chlorophenyl)sulfanyl-2-hydroxypropyl]phenol
CID 66154688
1-(2-chlorophenyl)sulfanyl-5,5-dimethylhexan-2-ol
CID 114212099
3-(5-amino-2-chlorophenyl)sulfanylpropane-1,2-diol
CID 82849493
2-(2-chlorophenyl)sulfanyl-N-(2,3-dihydroxypropyl)acetamide
CID 66176005
2-(2-chlorophenyl)sulfanyl-1-cyclobutylethanol
CID 66153726
3-(2-amino-6-chlorophenyl)sulfanylpropane-1,2-diol
CID 79681822
2-[2-(2-chlorophenyl)sulfanyl-1-hydroxyethyl]phenol
CID 66153915
1-(4-aminophenoxy)-3-(2-chlorophenyl)sulfanylpropan-2-ol
CID 62268474
1-(2-chlorophenyl)sulfanyl-3-(3,4-dimethylphenyl)propan-2-ol
CID 66153728
3-(2-chlorophenyl)sulfanyl-2-(cyclopropylamino)propan-1-ol
CID 64806375
3-[2-[(1R)-1-hydroxypropyl]phenyl]sulfanylpropane-1,2-diol
CID 103960852

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(2-chlorophenyl)sulfanylpropane-1,2-diol (CID 78912037) is 3-(2-chlorophenyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(2-chlorophenyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(2-chlorophenyl)sulfanylpropane-1,2-diol is OCC(O)CSc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)sulfanylpropane-1,2-diol?
The InChIKey is XSLAEIMMKBODGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2S/c10-8-3-1-2-4-9(8)13-6-7(12)5-11/h1-4,7,11-12H,5-6H2.
What are the key properties of 3-(2-chlorophenyl)sulfanylpropane-1,2-diol?
3-(2-chlorophenyl)sulfanylpropane-1,2-diol has a molecular weight of 218.70 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 78912037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).