[4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol

C21H28OS — CID 57402678

IUPAC[4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol
SMILESCSc1cccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)c1
InChIInChI=1S/C21H28OS/c1-14(2)18-11-16(21(3,4)5)12-19(20(18)13-22)15-8-7-9-17(10-15)23-6/h7-12,14,22H,13H2,1-6H3
InChIKeyFCZVDWWPWKSMOW-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.99
Rot. Bonds4

About [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol

[4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol (PubChem CID 57402678) has the molecular formula C21H28OS and a molecular weight of 328.52 g/mol. Its IUPAC name is [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol.

Molecular Properties

Compound Name[4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol
PubChem CID57402678
Molecular FormulaC21H28OS
Molecular Weight328.52 g/mol
Exact Mass328.19
IUPAC Name[4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol
SMILESCSc1cccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)c1
InChIInChI=1S/C21H28OS/c1-14(2)18-11-16(21(3,4)5)12-19(20(18)13-22)15-8-7-9-17(10-15)23-6/h7-12,14,22H,13H2,1-6H3
InChIKeyFCZVDWWPWKSMOW-UHFFFAOYSA-N
XLogP5.99
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol?
The IUPAC name of [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol (CID 57402678) is [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol.
What is the SMILES notation for [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol?
The canonical SMILES for [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol is CSc1cccc(-c2cc(C(C)(C)C)cc(C(C)C)c2CO)c1.
What is the InChIKey of [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol?
The InChIKey is FCZVDWWPWKSMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28OS/c1-14(2)18-11-16(21(3,4)5)12-19(20(18)13-22)15-8-7-9-17(10-15)23-6/h7-12,14,22H,13H2,1-6H3.
What are the key properties of [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol?
[4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol has a molecular weight of 328.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(3-methylsulfanylphenyl)-6-propan-2-ylphenyl]methanol is sourced from PubChem (CID 57402678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).