1-(3,4-dichlorophenyl)-2-sulfanylethanone

C8H6Cl2OS — CID 58957134

IUPAC1-(3,4-dichlorophenyl)-2-sulfanylethanone
SMILESO=C(CS)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2OS/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,12H,4H2
InChIKeyFCNMJPKDGXEHIA-UHFFFAOYSA-N
MW221.11 g/mol
LogP3.11
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-2-sulfanylethanone

1-(3,4-dichlorophenyl)-2-sulfanylethanone (PubChem CID 58957134) has the molecular formula C8H6Cl2OS and a molecular weight of 221.11 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-2-sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-2-sulfanylethanone
PubChem CID58957134
Molecular FormulaC8H6Cl2OS
Molecular Weight221.11 g/mol
Exact Mass219.95
IUPAC Name1-(3,4-dichlorophenyl)-2-sulfanylethanone
SMILESO=C(CS)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C8H6Cl2OS/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,12H,4H2
InChIKeyFCNMJPKDGXEHIA-UHFFFAOYSA-N
XLogP3.11
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.11
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-3-oxopropanenitrile
CID 2758063
1-(3,4-dichlorophenyl)pentane-1,4-dione
CID 43608283
1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 24724011
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
2-(2,4-dichlorophenyl)-1-(3,4-dichlorophenyl)ethanone
CID 63409426
1-(3,4-dimethylphenyl)-2-sulfanylethanone
CID 82125292
6-(3,4-dichlorophenyl)-4,6-dioxohexanoic acid
CID 14497460
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
3-(4-chlorophenyl)-1-(3,4-dichlorophenyl)propan-1-one
CID 24726104
[3-(3,4-dichlorophenyl)-3-oxopropyl]-dimethylazanium chloride
CID 10968004
1-(3,4-dichlorophenyl)-2-(3,5-difluorophenyl)ethanone
CID 63409918
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-2-sulfanylethanone?
The IUPAC name of 1-(3,4-dichlorophenyl)-2-sulfanylethanone (CID 58957134) is 1-(3,4-dichlorophenyl)-2-sulfanylethanone.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-2-sulfanylethanone?
The canonical SMILES for 1-(3,4-dichlorophenyl)-2-sulfanylethanone is O=C(CS)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-2-sulfanylethanone?
The InChIKey is FCNMJPKDGXEHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2OS/c9-6-2-1-5(3-7(6)10)8(11)4-12/h1-3,12H,4H2.
What are the key properties of 1-(3,4-dichlorophenyl)-2-sulfanylethanone?
1-(3,4-dichlorophenyl)-2-sulfanylethanone has a molecular weight of 221.11 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-2-sulfanylethanone is sourced from PubChem (CID 58957134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).