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

C17H16Cl2O2S2 — CID 162649651

IUPAC(2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone
SMILESO=C(SCCc1ccc(CO)cc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2O2S2/c18-15-6-5-14(16(19)9-15)11-23-17(21)22-8-7-12-1-3-13(10-20)4-2-12/h1-6,9,20H,7-8,10-11H2
InChIKeyVUYIERFVXDULPX-UHFFFAOYSA-N
MW387.35 g/mol
LogP5.81
Rot. Bonds6

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

(2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone (PubChem CID 162649651) has the molecular formula C17H16Cl2O2S2 and a molecular weight of 387.35 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone
PubChem CID162649651
Molecular FormulaC17H16Cl2O2S2
Molecular Weight387.35 g/mol
Exact Mass386.00
IUPAC Name(2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone
SMILESO=C(SCCc1ccc(CO)cc1)SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H16Cl2O2S2/c18-15-6-5-14(16(19)9-15)11-23-17(21)22-8-7-12-1-3-13(10-20)4-2-12/h1-6,9,20H,7-8,10-11H2
InChIKeyVUYIERFVXDULPX-UHFFFAOYSA-N
XLogP5.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 55.81
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-(hydroxymethyl)phenyl]ethylsulfanyl]methanone?
The IUPAC name of (2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone (CID 162649651) is (2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone.
What is the SMILES notation for (2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone?
The canonical SMILES for (2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone is O=C(SCCc1ccc(CO)cc1)SCc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone?
The InChIKey is VUYIERFVXDULPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O2S2/c18-15-6-5-14(16(19)9-15)11-23-17(21)22-8-7-12-1-3-13(10-20)4-2-12/h1-6,9,20H,7-8,10-11H2.
What are the key properties of (2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone?
(2,4-dichlorophenyl)methylsulfanyl-[2-[4-(hydroxymethyl)phenyl]ethylsulfanyl]methanone has a molecular weight of 387.35 g/mol, XLogP of 5.81, 6 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-(hydroxymethyl)phenyl]ethylsulfanyl]methanone is sourced from PubChem (CID 162649651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).