3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol

C20H26OS — CID 143067151

IUPAC3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol
SMILESCc1cc(C)c(C(C)(C)Sc2c(C)cc(O)cc2C)c(C)c1
InChIInChI=1S/C20H26OS/c1-12-8-13(2)18(14(3)9-12)20(6,7)22-19-15(4)10-17(21)11-16(19)5/h8-11,21H,1-7H3
InChIKeyRSHMVYVJJISZPN-UHFFFAOYSA-N
MW314.49 g/mol
LogP5.96
Rot. Bonds3

About 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol

3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol (PubChem CID 143067151) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol
PubChem CID143067151
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol
SMILESCc1cc(C)c(C(C)(C)Sc2c(C)cc(O)cc2C)c(C)c1
InChIInChI=1S/C20H26OS/c1-12-8-13(2)18(14(3)9-12)20(6,7)22-19-15(4)10-17(21)11-16(19)5/h8-11,21H,1-7H3
InChIKeyRSHMVYVJJISZPN-UHFFFAOYSA-N
XLogP5.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol?
The IUPAC name of 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol (CID 143067151) is 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol.
What is the SMILES notation for 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol?
The canonical SMILES for 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol is Cc1cc(C)c(C(C)(C)Sc2c(C)cc(O)cc2C)c(C)c1.
What is the InChIKey of 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol?
The InChIKey is RSHMVYVJJISZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26OS/c1-12-8-13(2)18(14(3)9-12)20(6,7)22-19-15(4)10-17(21)11-16(19)5/h8-11,21H,1-7H3.
What are the key properties of 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol?
3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol has a molecular weight of 314.49 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-(2,4,6-trimethylphenyl)propan-2-ylsulfanyl]phenol is sourced from PubChem (CID 143067151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).