1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione

C17H17ClS — CID 161325475

IUPAC1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione
SMILESCc1cccc(C)c1CC(=S)Cc1cccc(Cl)c1
InChIInChI=1S/C17H17ClS/c1-12-5-3-6-13(2)17(12)11-16(19)10-14-7-4-8-15(18)9-14/h3-9H,10-11H2,1-2H3
InChIKeyVKSBEEJXQXGWDL-UHFFFAOYSA-N
MW288.84 g/mol
LogP5.11
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione

1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione (PubChem CID 161325475) has the molecular formula C17H17ClS and a molecular weight of 288.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione
PubChem CID161325475
Molecular FormulaC17H17ClS
Molecular Weight288.84 g/mol
Exact Mass288.07
IUPAC Name1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione
SMILESCc1cccc(C)c1CC(=S)Cc1cccc(Cl)c1
InChIInChI=1S/C17H17ClS/c1-12-5-3-6-13(2)17(12)11-16(19)10-14-7-4-8-15(18)9-14/h3-9H,10-11H2,1-2H3
InChIKeyVKSBEEJXQXGWDL-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.84
LogP ≤ 55.11
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

1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione
CID 158953083
2-(3-chlorophenyl)-1-(2-methylphenyl)ethanone
CID 60799246
1-(3-chlorophenyl)propan-2-one
CID 2734097
2-(3-chlorophenyl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 62388067
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenyl)acetamide
CID 62503915
1-[(3-chlorophenyl)methylsulfinylmethyl]-2-methylbenzene
CID 51113106
2-(3-chlorophenyl)-N-(methylcarbamothioyl)acetamide
CID 143657738
N'-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)ethanimidamide
CID 67954454
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
1-(2,5-dichlorophenyl)-2-(2,6-dimethylphenyl)ethanone
CID 115792475
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
N-[6-[(3-chlorophenyl)methyl]pyrimidin-4-yl]-2-(2,6-dimethylphenyl)-N-methylacetamide
CID 161431570

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione?
The IUPAC name of 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione (CID 161325475) is 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione is Cc1cccc(C)c1CC(=S)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione?
The InChIKey is VKSBEEJXQXGWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClS/c1-12-5-3-6-13(2)17(12)11-16(19)10-14-7-4-8-15(18)9-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione?
1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione has a molecular weight of 288.84 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(2,6-dimethylphenyl)propane-2-thione is sourced from PubChem (CID 161325475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).