2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate

C17H16Cl2O4S2 — CID 54091421

IUPAC2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(O)c(Cl)c1)C(=O)OCCSc1ccc(O)c(Cl)c1
InChIInChI=1S/C17H16Cl2O4S2/c1-10(25-12-3-5-16(21)14(19)9-12)17(22)23-6-7-24-11-2-4-15(20)13(18)8-11/h2-5,8-10,20-21H,6-7H2,1H3
InChIKeyMUCZQCRLKMVIGC-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.22
Rot. Bonds7

About 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate

2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate (PubChem CID 54091421) has the molecular formula C17H16Cl2O4S2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate
PubChem CID54091421
Molecular FormulaC17H16Cl2O4S2
Molecular Weight419.35 g/mol
Exact Mass417.99
IUPAC Name2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate
SMILESCC(Sc1ccc(O)c(Cl)c1)C(=O)OCCSc1ccc(O)c(Cl)c1
InChIInChI=1S/C17H16Cl2O4S2/c1-10(25-12-3-5-16(21)14(19)9-12)17(22)23-6-7-24-11-2-4-15(20)13(18)8-11/h2-5,8-10,20-21H,6-7H2,1H3
InChIKeyMUCZQCRLKMVIGC-UHFFFAOYSA-N
XLogP5.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-butylsulfanyl-2-chlorophenol
CID 102249148
tert-butyl 2-(3-chloro-4-fluorophenyl)sulfanylpropanoate
CID 64688114
2-chloro-4-(6-hydroxyhexylsulfanyl)phenol
CID 19745479
bis[2-(4-hydroxy-3-methoxyphenyl)sulfanylethyl] propanedioate
CID 54504553
propyl 2-[4-(2-chloroacetyl)phenyl]sulfanylpropanoate
CID 82165596
1-[2-chloro-4-(3-methylbutylsulfanyl)phenyl]ethanone
CID 107750492
2-(3-chloro-4-hydroxyphenyl)sulfanylacetonitrile
CID 10130383
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
2-[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]sulfanylphenyl]acetic acid
CID 82365852
propyl 2-(4-butanoylphenyl)sulfanylpropanoate
CID 82164649
2,6-diamino-3,5-bis(3-chloro-4-hydroxyphenyl)heptan-4-one
CID 90106601
4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
CID 117032711

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate?
The IUPAC name of 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate (CID 54091421) is 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate.
What is the SMILES notation for 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate?
The canonical SMILES for 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate is CC(Sc1ccc(O)c(Cl)c1)C(=O)OCCSc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate?
The InChIKey is MUCZQCRLKMVIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O4S2/c1-10(25-12-3-5-16(21)14(19)9-12)17(22)23-6-7-24-11-2-4-15(20)13(18)8-11/h2-5,8-10,20-21H,6-7H2,1H3.
What are the key properties of 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate?
2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate has a molecular weight of 419.35 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-hydroxyphenyl)sulfanylethyl 2-(3-chloro-4-hydroxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 54091421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).