1-(3,4-dichlorophenyl)propane-1-thione

C9H8Cl2S — CID 91756845

IUPAC1-(3,4-dichlorophenyl)propane-1-thione
SMILESCCC(=S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2S/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyANGOROJTGXAHEL-UHFFFAOYSA-N
MW219.14 g/mol
LogP4.12
Rot. Bonds2

About 1-(3,4-dichlorophenyl)propane-1-thione

1-(3,4-dichlorophenyl)propane-1-thione (PubChem CID 91756845) has the molecular formula C9H8Cl2S and a molecular weight of 219.14 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)propane-1-thione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)propane-1-thione
PubChem CID91756845
Molecular FormulaC9H8Cl2S
Molecular Weight219.14 g/mol
Exact Mass217.97
IUPAC Name1-(3,4-dichlorophenyl)propane-1-thione
SMILESCCC(=S)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H8Cl2S/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
InChIKeyANGOROJTGXAHEL-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.14
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3,4-dichlorophenyl)propylidene]propanedinitrile
CID 163455880
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2-chloro-1-(3,4-dichlorophenyl)-2-hydroxyethanethione
CID 57259499
1-(3,4-dichlorophenyl)-2,2-dimethylbutan-1-one
CID 24724058
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
1-(3,4-dichlorophenyl)-N-[1-(3,4-dichlorophenyl)ethylideneamino]ethanimine
CID 2827019
1-(3,4-dichlorophenyl)butan-1-imine
CID 54481578
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
1,2-dichloro-4-[(E)-4-chlorobut-2-en-2-yl]benzene
CID 131856850
2-(3,4-dichlorobenzoyl)pentanenitrile
CID 79405268
1-(3,4-dichlorophenyl)pentane-1,4-dione
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1-(3,4-dichlorophenyl)-2-sulfanylethanone
CID 58957134

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)propane-1-thione?
The IUPAC name of 1-(3,4-dichlorophenyl)propane-1-thione (CID 91756845) is 1-(3,4-dichlorophenyl)propane-1-thione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)propane-1-thione?
The canonical SMILES for 1-(3,4-dichlorophenyl)propane-1-thione is CCC(=S)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)propane-1-thione?
The InChIKey is ANGOROJTGXAHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2S/c1-2-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3.
What are the key properties of 1-(3,4-dichlorophenyl)propane-1-thione?
1-(3,4-dichlorophenyl)propane-1-thione has a molecular weight of 219.14 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)propane-1-thione is sourced from PubChem (CID 91756845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).