1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene

C18H20Cl2S — CID 4295592

IUPAC1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
SMILESCc1ccc(C(C)(C)C)cc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2S/c1-12-5-7-14(18(2,3)4)9-17(12)21-11-13-6-8-15(19)10-16(13)20/h5-10H,11H2,1-4H3
InChIKeyZGGZDQJHCZLHLQ-UHFFFAOYSA-N
MW339.33 g/mol
LogP6.89
Rot. Bonds3

About 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene

1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene (PubChem CID 4295592) has the molecular formula C18H20Cl2S and a molecular weight of 339.33 g/mol. Its IUPAC name is 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene.

Molecular Properties

Compound Name1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
PubChem CID4295592
Molecular FormulaC18H20Cl2S
Molecular Weight339.33 g/mol
Exact Mass338.07
IUPAC Name1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
SMILESCc1ccc(C(C)(C)C)cc1SCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20Cl2S/c1-12-5-7-14(18(2,3)4)9-17(12)21-11-13-6-8-15(19)10-16(13)20/h5-10H,11H2,1-4H3
InChIKeyZGGZDQJHCZLHLQ-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.33
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
CID 5082822
2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene
CID 4534728
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 79141845
5-(4-tert-butylphenyl)-3-[(2,4-dichlorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 2743248
4-chloro-2-[(2,5-dimethylphenyl)sulfanylmethyl]aniline
CID 79583400
4-tert-butyl-2-chloro-1-[2-(4-chlorophenyl)propyl]benzene
CID 138716717
4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene
CID 5123799
1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
1-[(4-tert-butylphenoxy)methyl]-2,4-dichlorobenzene
CID 60627955
1-(2,4-dichlorophenyl)-3,3-dimethylpentan-2-amine
CID 115840191
4-tert-butyl-2-chloro-1-(2-methylpropyl)benzene
CID 118359640
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550

Frequently Asked Questions

What is the IUPAC name of 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene?
The IUPAC name of 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene (CID 4295592) is 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene.
What is the SMILES notation for 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene?
The canonical SMILES for 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene is Cc1ccc(C(C)(C)C)cc1SCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene?
The InChIKey is ZGGZDQJHCZLHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2S/c1-12-5-7-14(18(2,3)4)9-17(12)21-11-13-6-8-15(19)10-16(13)20/h5-10H,11H2,1-4H3.
What are the key properties of 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene?
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene has a molecular weight of 339.33 g/mol, XLogP of 6.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene is sourced from PubChem (CID 4295592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).