1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene

C23H32OS — CID 11958132

IUPAC1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene
SMILESCOc1ccc(CSc2c(C)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C23H32OS/c1-16-13-18(22(2,3)4)14-20(23(5,6)7)21(16)25-15-17-9-11-19(24-8)12-10-17/h9-14H,15H2,1-8H3
InChIKeyUSLYZIALZWSFPP-UHFFFAOYSA-N
MW356.58 g/mol
LogP6.89
Rot. Bonds4

About 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene

1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene (PubChem CID 11958132) has the molecular formula C23H32OS and a molecular weight of 356.58 g/mol. Its IUPAC name is 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene.

Molecular Properties

Compound Name1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene
PubChem CID11958132
Molecular FormulaC23H32OS
Molecular Weight356.58 g/mol
Exact Mass356.22
IUPAC Name1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene
SMILESCOc1ccc(CSc2c(C)cc(C(C)(C)C)cc2C(C)(C)C)cc1
InChIInChI=1S/C23H32OS/c1-16-13-18(22(2,3)4)14-20(23(5,6)7)21(16)25-15-17-9-11-19(24-8)12-10-17/h9-14H,15H2,1-8H3
InChIKeyUSLYZIALZWSFPP-UHFFFAOYSA-N
XLogP6.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.58
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-methoxy-4-[(2-methylphenyl)sulfanylmethyl]benzene
CID 91259984
2-tert-butyl-4-methoxy-1-methylbenzene;hydrofluoride
CID 157336845
1-bromo-4-methoxy-2-[(4-methoxyphenyl)methylsulfanyl]benzene
CID 130378500
[2,3-bis(4-methoxyphenyl)-4-(2,4,6-tritert-butylphenyl)phosphanylidenecyclobut-2-en-1-ylidene]-(2,4,6-tritert-butylphenyl)phosphane
CID 11389161
3,6-dimethoxy-4-[(4-methoxyphenyl)methylsulfanyl]pyridazine
CID 168898782
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1H-1,2,4-triazole
CID 7906400
1-[1,3-bis(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]propan-2-yl]-4-methoxybenzene
CID 71248389
2-[(4-methoxyphenyl)methylsulfanyl]-1-methylpyridin-1-ium chloride
CID 13434923
6-[(4-methoxyphenyl)methylsulfanyl]cyclohexa-1,5-dien-1-amine
CID 143780749
1-tert-butyl-3-methoxy-5-[3-(4-methoxyphenyl)-3-methylbutyl]benzene
CID 135218322
3,6-ditert-butyl-2-[(4-methoxyphenyl)methyl]pyridine
CID 71819350
(4-methoxyphenyl) bis(3,6,8-tritert-butylnaphthalen-2-yl) phosphite
CID 19087227

Frequently Asked Questions

What is the IUPAC name of 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene?
The IUPAC name of 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene (CID 11958132) is 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene.
What is the SMILES notation for 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene?
The canonical SMILES for 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene is COc1ccc(CSc2c(C)cc(C(C)(C)C)cc2C(C)(C)C)cc1.
What is the InChIKey of 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene?
The InChIKey is USLYZIALZWSFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32OS/c1-16-13-18(22(2,3)4)14-20(23(5,6)7)21(16)25-15-17-9-11-19(24-8)12-10-17/h9-14H,15H2,1-8H3.
What are the key properties of 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene?
1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene has a molecular weight of 356.58 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2-[(4-methoxyphenyl)methylsulfanyl]-3-methylbenzene is sourced from PubChem (CID 11958132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).