(2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone

C16H14Cl2O2S2 — CID 162672866

IUPAC(2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
SMILESO=C(SCCc1ccc(O)cc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2O2S2/c17-13-4-3-12(15(18)9-13)10-22-16(20)21-8-7-11-1-5-14(19)6-2-11/h1-6,9,19H,7-8,10H2
InChIKeyOZKGVOKOVPKPOQ-UHFFFAOYSA-N
MW373.33 g/mol
LogP6.03
Rot. Bonds5

About (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone

(2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone (PubChem CID 162672866) has the molecular formula C16H14Cl2O2S2 and a molecular weight of 373.33 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
PubChem CID162672866
Molecular FormulaC16H14Cl2O2S2
Molecular Weight373.33 g/mol
Exact Mass371.98
IUPAC Name(2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone
SMILESO=C(SCCc1ccc(O)cc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2O2S2/c17-13-4-3-12(15(18)9-13)10-22-16(20)21-8-7-11-1-5-14(19)6-2-11/h1-6,9,19H,7-8,10H2
InChIKeyOZKGVOKOVPKPOQ-UHFFFAOYSA-N
XLogP6.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
The IUPAC name of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone (CID 162672866) is (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone is O=C(SCCc1ccc(O)cc1)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
The InChIKey is OZKGVOKOVPKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2O2S2/c17-13-4-3-12(15(18)9-13)10-22-16(20)21-8-7-11-1-5-14(19)6-2-11/h1-6,9,19H,7-8,10H2.
What are the key properties of (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone?
(2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone has a molecular weight of 373.33 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methylsulfanyl-[2-(4-hydroxyphenyl)ethylsulfanyl]methanone is sourced from PubChem (CID 162672866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).