4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene

C18H21ClS — CID 5082822

IUPAC4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1SCc1cccc(Cl)c1
InChIInChI=1S/C18H21ClS/c1-13-8-9-15(18(2,3)4)11-17(13)20-12-14-6-5-7-16(19)10-14/h5-11H,12H2,1-4H3
InChIKeySTEMCOAAADELJL-UHFFFAOYSA-N
MW304.89 g/mol
LogP6.24
Rot. Bonds3

About 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene

4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene (PubChem CID 5082822) has the molecular formula C18H21ClS and a molecular weight of 304.89 g/mol. Its IUPAC name is 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene.

Molecular Properties

Compound Name4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
PubChem CID5082822
Molecular FormulaC18H21ClS
Molecular Weight304.89 g/mol
Exact Mass304.11
IUPAC Name4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene
SMILESCc1ccc(C(C)(C)C)cc1SCc1cccc(Cl)c1
InChIInChI=1S/C18H21ClS/c1-13-8-9-15(18(2,3)4)11-17(13)20-12-14-6-5-7-16(19)10-14/h5-11H,12H2,1-4H3
InChIKeySTEMCOAAADELJL-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.89
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-3-[(2-methylphenyl)sulfanylmethyl]benzene
CID 4176752
2-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-1,3-dichlorobenzene
CID 4534728
1-[(5-tert-butyl-2-methylphenyl)sulfanylmethyl]-2,4-dichlorobenzene
CID 4295592
1-[(tert-butyldisulfanyl)methyl]-3-chlorobenzene
CID 175221964
1-chloro-3-[[(3-chlorophenyl)methyldisulfanyl]methyl]benzene
CID 45377271
2-[(3-chlorophenyl)methylsulfanyl]-1-methylpyridin-1-ium
CID 13434888
N-benzyl-2-(5-tert-butyl-2-methylphenyl)sulfanylacetamide
CID 3610323
4-chloro-N'-hydroxy-2-[(3-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 76984999
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743
1-chloro-3-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91655656
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene?
The IUPAC name of 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene (CID 5082822) is 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene.
What is the SMILES notation for 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene?
The canonical SMILES for 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene is Cc1ccc(C(C)(C)C)cc1SCc1cccc(Cl)c1.
What is the InChIKey of 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene?
The InChIKey is STEMCOAAADELJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClS/c1-13-8-9-15(18(2,3)4)11-17(13)20-12-14-6-5-7-16(19)10-14/h5-11H,12H2,1-4H3.
What are the key properties of 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene?
4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene has a molecular weight of 304.89 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(3-chlorophenyl)methylsulfanyl]-1-methylbenzene is sourced from PubChem (CID 5082822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).