2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone

C13H14Cl2OS3 — CID 2798087

IUPAC2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESCC(C)(C)SC(=S)SCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2OS3/c1-13(2,3)19-12(17)18-7-11(16)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3
InChIKeyODGCMPURSGHMBR-UHFFFAOYSA-N
MW353.36 g/mol
LogP5.73
Rot. Bonds3

About 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone

2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone (PubChem CID 2798087) has the molecular formula C13H14Cl2OS3 and a molecular weight of 353.36 g/mol. Its IUPAC name is 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone
PubChem CID2798087
Molecular FormulaC13H14Cl2OS3
Molecular Weight353.36 g/mol
Exact Mass351.96
IUPAC Name2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone
SMILESCC(C)(C)SC(=S)SCC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2OS3/c1-13(2,3)19-12(17)18-7-11(16)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3
InChIKeyODGCMPURSGHMBR-UHFFFAOYSA-N
XLogP5.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.36
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethanone, 1-(3,4-dichlorophenyl)-
CID 75841
2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
CID 88013
3,4-Dichlorochalcone
CID 5712114
(E)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(2,3-dichlorophenyl)prop-2-en-1-one
CID 52944589
1-(3,4-Dichlorophenyl)-2-methylsulfanylcarbothioylsulfanylethanone
CID 44427337
1-(3,4-Dichlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427339
1-(3,4-Dichlorophenyl)-2-propan-2-ylsulfanylcarbothioylsulfanylethanone
CID 44427340
1-(3,4-Dichlorophenyl)-2-phenylsulfanylcarbothioylsulfanylethanone
CID 44427341
1-(4-Chlorophenyl)-2-ethylsulfanylcarbothioylsulfanylethanone
CID 44427347
ST51033637
CID 2804539
1-(4-Chlorophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 2807379
1-(3,4-Dichlorophenyl)-1-propanone
CID 599598

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone (CID 2798087) is 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone is CC(C)(C)SC(=S)SCC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is ODGCMPURSGHMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2OS3/c1-13(2,3)19-12(17)18-7-11(16)8-4-5-9(14)10(15)6-8/h4-6H,7H2,1-3H3.
What are the key properties of 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone?
2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 353.36 g/mol, XLogP of 5.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanylcarbothioylsulfanyl-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 2798087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).