1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione

C16H11Cl2F3S — CID 149226148

IUPAC1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione
SMILESFC(F)(F)c1cc(CC(=S)Cc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C16H11Cl2F3S/c17-12-4-1-10(2-5-12)7-13(22)8-11-3-6-15(18)14(9-11)16(19,20)21/h1-6,9H,7-8H2
InChIKeyXJKAVLCJTZZZIB-UHFFFAOYSA-N
MW363.23 g/mol
LogP6.17
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione

1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione (PubChem CID 149226148) has the molecular formula C16H11Cl2F3S and a molecular weight of 363.23 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione
PubChem CID149226148
Molecular FormulaC16H11Cl2F3S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione
SMILESFC(F)(F)c1cc(CC(=S)Cc2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C16H11Cl2F3S/c17-12-4-1-10(2-5-12)7-13(22)8-11-3-6-15(18)14(9-11)16(19,20)21/h1-6,9H,7-8H2
InChIKeyXJKAVLCJTZZZIB-UHFFFAOYSA-N
XLogP6.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.23
LogP ≤ 56.17
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

[4-chloro-3-(trifluoromethyl)phenyl]methanol
CID 2778111
1-chloro-4-(iodomethyl)-2-(trifluoromethyl)benzene
CID 89363824
2-[4-chloro-3-(trifluoromethyl)phenyl]acetonitrile
CID 5004685
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405
(4-chlorophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methanamine
CID 138040700
3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-1-en-2-ol
CID 143164725
CID 162603813
CID 162603813
N-[(4-chlorophenyl)methyl]-2-[4-chloro-3-(trifluoromethyl)anilino]acetamide
CID 108998273
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
3-[4-chloro-3-(trifluoromethyl)phenyl]-N,N-dimethylpropan-1-amine
CID 170865230
2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl cyanate
CID 141397499
N-[4-chloro-3-(trifluoromethyl)phenyl]hydroxylamine;hydrochloride
CID 23155082

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione (CID 149226148) is 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione is FC(F)(F)c1cc(CC(=S)Cc2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione?
The InChIKey is XJKAVLCJTZZZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3S/c17-12-4-1-10(2-5-12)7-13(22)8-11-3-6-15(18)14(9-11)16(19,20)21/h1-6,9H,7-8H2.
What are the key properties of 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione?
1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione has a molecular weight of 363.23 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]propane-2-thione is sourced from PubChem (CID 149226148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).