1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol

C18H20Cl2O4S — CID 53311158

IUPAC1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
SMILESOC(CCl)COc1ccc(Sc2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C18H20Cl2O4S/c19-9-13(21)11-23-15-1-5-17(6-2-15)25-18-7-3-16(4-8-18)24-12-14(22)10-20/h1-8,13-14,21-22H,9-12H2
InChIKeyGVANGGPOOVWKKG-UHFFFAOYSA-N
MW403.33 g/mol
LogP3.79
Rot. Bonds10

About 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol

1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol (PubChem CID 53311158) has the molecular formula C18H20Cl2O4S and a molecular weight of 403.33 g/mol. Its IUPAC name is 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
PubChem CID53311158
Molecular FormulaC18H20Cl2O4S
Molecular Weight403.33 g/mol
Exact Mass402.05
IUPAC Name1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol
SMILESOC(CCl)COc1ccc(Sc2ccc(OCC(O)CCl)cc2)cc1
InChIInChI=1S/C18H20Cl2O4S/c19-9-13(21)11-23-15-1-5-17(6-2-15)25-18-7-3-16(4-8-18)24-12-14(22)10-20/h1-8,13-14,21-22H,9-12H2
InChIKeyGVANGGPOOVWKKG-UHFFFAOYSA-N
XLogP3.79
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-chloro-4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propane-1,2-diol
CID 145382592
bis[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]methanone
CID 53311159
1-chloro-3-[4-[1-[4-(3-chloro-2-hydroxypropoxy)phenyl]ethyl]phenoxy]propan-2-ol
CID 101328609
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
CID 89407084
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]butan-2-ol;ethane
CID 143919870
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
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89406803
(2R)-1-chloro-3-[4-(2-prop-2-enoxyethyl)phenoxy]propan-2-ol
CID 58583048
1-chloro-3-[4-[difluoro-[4-(3-fluoropropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 71529488
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562991
1-[4-[[4-(3-chloro-2-hydroxypropoxy)phenyl]methyl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 77143240

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol?
The IUPAC name of 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol (CID 53311158) is 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol?
The canonical SMILES for 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol is OC(CCl)COc1ccc(Sc2ccc(OCC(O)CCl)cc2)cc1.
What is the InChIKey of 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol?
The InChIKey is GVANGGPOOVWKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2O4S/c19-9-13(21)11-23-15-1-5-17(6-2-15)25-18-7-3-16(4-8-18)24-12-14(22)10-20/h1-8,13-14,21-22H,9-12H2.
What are the key properties of 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol?
1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol has a molecular weight of 403.33 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-[4-(3-chloro-2-hydroxypropoxy)phenyl]sulfanylphenoxy]propan-2-ol is sourced from PubChem (CID 53311158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).