[5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol

C19H24O3S2 — CID 10499026

IUPAC[5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol
SMILESCc1ccc(S(=O)(=O)Sc2cc(C)c(CO)cc2C(C)(C)C)cc1
InChIInChI=1S/C19H24O3S2/c1-13-6-8-16(9-7-13)24(21,22)23-18-10-14(2)15(12-20)11-17(18)19(3,4)5/h6-11,20H,12H2,1-5H3
InChIKeyPAIDQJHQNXEBAN-UHFFFAOYSA-N
MW364.53 g/mol
LogP4.57
Rot. Bonds4

About [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol

[5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol (PubChem CID 10499026) has the molecular formula C19H24O3S2 and a molecular weight of 364.53 g/mol. Its IUPAC name is [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol.

Molecular Properties

Compound Name[5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol
PubChem CID10499026
Molecular FormulaC19H24O3S2
Molecular Weight364.53 g/mol
Exact Mass364.12
IUPAC Name[5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol
SMILESCc1ccc(S(=O)(=O)Sc2cc(C)c(CO)cc2C(C)(C)C)cc1
InChIInChI=1S/C19H24O3S2/c1-13-6-8-16(9-7-13)24(21,22)23-18-10-14(2)15(12-20)11-17(18)19(3,4)5/h6-11,20H,12H2,1-5H3
InChIKeyPAIDQJHQNXEBAN-UHFFFAOYSA-N
XLogP4.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol?
The IUPAC name of [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol (CID 10499026) is [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol.
What is the SMILES notation for [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol?
The canonical SMILES for [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol is Cc1ccc(S(=O)(=O)Sc2cc(C)c(CO)cc2C(C)(C)C)cc1.
What is the InChIKey of [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol?
The InChIKey is PAIDQJHQNXEBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3S2/c1-13-6-8-16(9-7-13)24(21,22)23-18-10-14(2)15(12-20)11-17(18)19(3,4)5/h6-11,20H,12H2,1-5H3.
What are the key properties of [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol?
[5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol has a molecular weight of 364.53 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-2-methyl-4-(4-methylphenyl)sulfonylsulfanylphenyl]methanol is sourced from PubChem (CID 10499026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).