3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol

C18H20Cl2O5S — CID 145382592

IUPAC3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(Sc2ccc(OCC(O)CCl)c(Cl)c2)cc1
InChIInChI=1S/C18H20Cl2O5S/c19-8-12(22)10-25-18-6-5-16(7-17(18)20)26-15-3-1-14(2-4-15)24-11-13(23)9-21/h1-7,12-13,21-23H,8-11H2
InChIKeyYFJAVSSJVDEVEG-UHFFFAOYSA-N
MW419.33 g/mol
LogP3.20
Rot. Bonds10

About 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol

3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol (PubChem CID 145382592) has the molecular formula C18H20Cl2O5S and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol
PubChem CID145382592
Molecular FormulaC18H20Cl2O5S
Molecular Weight419.33 g/mol
Exact Mass418.04
IUPAC Name3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol
SMILESOCC(O)COc1ccc(Sc2ccc(OCC(O)CCl)c(Cl)c2)cc1
InChIInChI=1S/C18H20Cl2O5S/c19-8-12(22)10-25-18-6-5-16(7-17(18)20)26-15-3-1-14(2-4-15)24-11-13(23)9-21/h1-7,12-13,21-23H,8-11H2
InChIKeyYFJAVSSJVDEVEG-UHFFFAOYSA-N
XLogP3.20
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
CID 53311158
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
(2R)-3-(2-bromo-4-phenylsulfanylphenoxy)propane-1,2-diol;methanol
CID 143128499
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693
(2S)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol;sulfane
CID 158118472
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzamide
CID 69145581
(2S)-1-[4-[2-[3-chloro-4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 122418104
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
(2R)-3-[4-[3-chloro-4-[(2R)-2-(chloromethyl)-2-hydroxy-3-iodopropoxy]phenyl]sulfonylphenoxy]propane-1,2-diol
CID 155187095

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol?
The IUPAC name of 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol (CID 145382592) is 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol.
What is the SMILES notation for 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol?
The canonical SMILES for 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol is OCC(O)COc1ccc(Sc2ccc(OCC(O)CCl)c(Cl)c2)cc1.
What is the InChIKey of 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol?
The InChIKey is YFJAVSSJVDEVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O5S/c19-8-12(22)10-25-18-6-5-16(7-17(18)20)26-15-3-1-14(2-4-15)24-11-13(23)9-21/h1-7,12-13,21-23H,8-11H2.
What are the key properties of 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol?
3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol has a molecular weight of 419.33 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol is sourced from PubChem (CID 145382592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).