4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione

C23H23F3S — CID 146819877

IUPAC4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione
SMILESCc1cccc(CC(=S)CC(C)(C)C#Cc2cc(C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H23F3S/c1-16-6-5-7-18(10-16)14-21(27)15-22(3,4)9-8-19-11-17(2)12-20(13-19)23(24,25)26/h5-7,10-13H,14-15H2,1-4H3
InChIKeySBVHSBJJZDLTFN-UHFFFAOYSA-N
MW388.50 g/mol
LogP6.70
Rot. Bonds4

About 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione

4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione (PubChem CID 146819877) has the molecular formula C23H23F3S and a molecular weight of 388.50 g/mol. Its IUPAC name is 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione.

Molecular Properties

Compound Name4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione
PubChem CID146819877
Molecular FormulaC23H23F3S
Molecular Weight388.50 g/mol
Exact Mass388.15
IUPAC Name4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione
SMILESCc1cccc(CC(=S)CC(C)(C)C#Cc2cc(C)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C23H23F3S/c1-16-6-5-7-18(10-16)14-21(27)15-22(3,4)9-8-19-11-17(2)12-20(13-19)23(24,25)26/h5-7,10-13H,14-15H2,1-4H3
InChIKeySBVHSBJJZDLTFN-UHFFFAOYSA-N
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 56.70
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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2-chloro-N-[(3-methylphenyl)methyl]-5-(trifluoromethyl)aniline
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CID 60798209

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione?
The IUPAC name of 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione (CID 146819877) is 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione.
What is the SMILES notation for 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione?
The canonical SMILES for 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione is Cc1cccc(CC(=S)CC(C)(C)C#Cc2cc(C)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione?
The InChIKey is SBVHSBJJZDLTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3S/c1-16-6-5-7-18(10-16)14-21(27)15-22(3,4)9-8-19-11-17(2)12-20(13-19)23(24,25)26/h5-7,10-13H,14-15H2,1-4H3.
What are the key properties of 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione?
4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione has a molecular weight of 388.50 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(3-methylphenyl)-6-[3-methyl-5-(trifluoromethyl)phenyl]hex-5-yne-2-thione is sourced from PubChem (CID 146819877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).