S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate

C17H14Cl4OS2 — CID 12816884

IUPACS-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
SMILESO=C(CCSCc1c(Cl)cccc1Cl)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl4OS2/c18-13-3-1-4-14(19)11(13)9-23-8-7-17(22)24-10-12-15(20)5-2-6-16(12)21/h1-6H,7-10H2
InChIKeyPTYXKMYXCAUBPN-UHFFFAOYSA-N
MW440.24 g/mol
LogP7.38
Rot. Bonds7

About S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate

S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate (PubChem CID 12816884) has the molecular formula C17H14Cl4OS2 and a molecular weight of 440.24 g/mol. Its IUPAC name is S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate.

Molecular Properties

Compound NameS-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
PubChem CID12816884
Molecular FormulaC17H14Cl4OS2
Molecular Weight440.24 g/mol
Exact Mass437.92
IUPAC NameS-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate
SMILESO=C(CCSCc1c(Cl)cccc1Cl)SCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H14Cl4OS2/c18-13-3-1-4-14(19)11(13)9-23-8-7-17(22)24-10-12-15(20)5-2-6-16(12)21/h1-6H,7-10H2
InChIKeyPTYXKMYXCAUBPN-UHFFFAOYSA-N
XLogP7.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.24
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 34502642
3-(4-chlorophenyl)sulfanyl-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]propanamide
CID 126035220
1,3-dichloro-2-(ethylsulfanylmethyl)benzene
CID 59881902
[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]azanium
CID 3733113
ethyl 2-[(2,6-dichlorophenyl)methylsulfanyl]acetate
CID 3462065
(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
CID 22302089
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-methylbenzamide
CID 2176230
5-[(3-chlorophenyl)methylsulfanyl]-1-(2,6-dichlorophenyl)pentan-2-one
CID 161465236
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]cyclopropanecarboxamide
CID 100610014
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-3-(4-chlorophenyl)sulfanylpropanamide
CID 126031261
9-tert-butylsulfonyl-1-[(2-chloro-6-fluorophenyl)methylsulfanyl]nonan-4-one
CID 58145431
(2,6-dichlorophenyl)methyl thiohypochlorite
CID 141002030

Frequently Asked Questions

What is the IUPAC name of S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate?
The IUPAC name of S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate (CID 12816884) is S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate.
What is the SMILES notation for S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate?
The canonical SMILES for S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate is O=C(CCSCc1c(Cl)cccc1Cl)SCc1c(Cl)cccc1Cl.
What is the InChIKey of S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate?
The InChIKey is PTYXKMYXCAUBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl4OS2/c18-13-3-1-4-14(19)11(13)9-23-8-7-17(22)24-10-12-15(20)5-2-6-16(12)21/h1-6H,7-10H2.
What are the key properties of S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate?
S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate has a molecular weight of 440.24 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2,6-dichlorophenyl)methyl] 3-[(2,6-dichlorophenyl)methylsulfanyl]propanethioate is sourced from PubChem (CID 12816884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).