2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene

C18H20Cl2S — CID 4534728

IUPAC2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene
SMILESCc1ccc(C(C)(C)C)cc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H20Cl2S/c1-12-8-9-13(18(2,3)4)10-17(12)21-11-14-15(19)6-5-7-16(14)20/h5-10H,11H2,1-4H3
InChIKeyMAYJYSWHGDIXHR-UHFFFAOYSA-N
MW339.33 g/mol
LogP6.89
Rot. Bonds3

About 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene

2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene (PubChem CID 4534728) has the molecular formula C18H20Cl2S and a molecular weight of 339.33 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene
PubChem CID4534728
Molecular FormulaC18H20Cl2S
Molecular Weight339.33 g/mol
Exact Mass338.07
IUPAC Name2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene
SMILESCc1ccc(C(C)(C)C)cc1SCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H20Cl2S/c1-12-8-9-13(18(2,3)4)10-17(12)21-11-14-15(19)6-5-7-16(14)20/h5-10H,11H2,1-4H3
InChIKeyMAYJYSWHGDIXHR-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

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Related Compounds

4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
CID 5082822
1,3-dichloro-2-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4991582
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
CID 4295592
4-tert-butyl-2-(2-methoxyethylsulfanyl)-1-methylbenzene
CID 5123799
4-tert-butyl-1-methyl-2-(trifluoromethylsulfanyl)benzene
CID 151565687
5-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-N-methyl-N-[(6-methyl-2-pyridinyl)methyl]furan-2-carboxamide
CID 21048432
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
(4-tert-butyl-2-methylphenyl) thiohypochlorite
CID 21491451
1-chloro-2-(2,2-dimethylpropyl)-3-methylbenzene
CID 118259234
2-[(2,6-dichlorophenyl)methylsulfanyl]propan-1-ol
CID 115659330
3-[(2,4-dichloro-6-methyl-3-pyridinyl)methylsulfanyl]-4-methylaniline
CID 79141855
(2,6-dichlorophenyl)methyl thiohypochlorite
CID 141002030

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene?
The IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene (CID 4534728) is 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene.
What is the SMILES notation for 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene?
The canonical SMILES for 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene is Cc1ccc(C(C)(C)C)cc1SCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene?
The InChIKey is MAYJYSWHGDIXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2S/c1-12-8-9-13(18(2,3)4)10-17(12)21-11-14-15(19)6-5-7-16(14)20/h5-10H,11H2,1-4H3.
What are the key properties of 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene?
2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-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 2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene is sourced from PubChem (CID 4534728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).