1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione

C17H17ClS — CID 158953083

IUPAC1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione
SMILESCc1ccc(C)c(CC(=S)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClS/c1-12-6-7-13(2)15(8-12)11-17(19)10-14-4-3-5-16(18)9-14/h3-9H,10-11H2,1-2H3
InChIKeyJLRDMOBYGUOJKN-UHFFFAOYSA-N
MW288.84 g/mol
LogP5.11
Rot. Bonds4

About 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione

1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione (PubChem CID 158953083) has the molecular formula C17H17ClS and a molecular weight of 288.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione
PubChem CID158953083
Molecular FormulaC17H17ClS
Molecular Weight288.84 g/mol
Exact Mass288.07
IUPAC Name1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione
SMILESCc1ccc(C)c(CC(=S)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C17H17ClS/c1-12-6-7-13(2)15(8-12)11-17(19)10-14-4-3-5-16(18)9-14/h3-9H,10-11H2,1-2H3
InChIKeyJLRDMOBYGUOJKN-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-(2,6-dimethylphenyl)propane-2-thione
CID 161325475
[2-[[3-(3-chlorophenyl)-2-sulfanylidenepropyl]carbamoyl]-4-methylphenyl]-oxoazanium hydroxide
CID 158333248
1-(2,6-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 55224701
1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propan-1-one
CID 24726340
2-(3-chlorophenyl)-1-(5-fluoro-2-methylphenyl)ethanone
CID 62388067
1-(3-chlorophenyl)propan-2-one
CID 2734097
2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132612682
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,5-dimethylphenyl)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100707075
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
N'-(5-chloro-2-methylphenyl)-2-(3-chlorophenyl)ethanimidamide
CID 67954454
1-(2,5-dichlorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 55195632
2-(3-chlorophenyl)-1-(2-methylphenyl)ethanone
CID 60799246

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione?
The IUPAC name of 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione (CID 158953083) is 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione?
The canonical SMILES for 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione is Cc1ccc(C)c(CC(=S)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione?
The InChIKey is JLRDMOBYGUOJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClS/c1-12-6-7-13(2)15(8-12)11-17(19)10-14-4-3-5-16(18)9-14/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-(2,5-dimethylphenyl)propane-2-thione?
1-(3-chlorophenyl)-3-(2,5-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-(2,5-dimethylphenyl)propane-2-thione is sourced from PubChem (CID 158953083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).