1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol

C25H36O3S — CID 10341872

IUPAC1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol
SMILESCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1SCC(O)C(C)C
InChIInChI=1S/C25H36O3S/c1-17(2)23(28)16-29-24-9-8-22(12-18(24)3)25(4,5)11-10-19-6-7-20(14-26)21(13-19)15-27/h6-9,12-13,17,23,26-28H,10-11,14-16H2,1-5H3
InChIKeyZKBZLSLDTHGGHM-UHFFFAOYSA-N
MW416.63 g/mol
LogP5.00
Rot. Bonds10

About 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol

1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol (PubChem CID 10341872) has the molecular formula C25H36O3S and a molecular weight of 416.63 g/mol. Its IUPAC name is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol
PubChem CID10341872
Molecular FormulaC25H36O3S
Molecular Weight416.63 g/mol
Exact Mass416.24
IUPAC Name1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol
SMILESCc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1SCC(O)C(C)C
InChIInChI=1S/C25H36O3S/c1-17(2)23(28)16-29-24-9-8-22(12-18(24)3)25(4,5)11-10-19-6-7-20(14-26)21(13-19)15-27/h6-9,12-13,17,23,26-28H,10-11,14-16H2,1-5H3
InChIKeyZKBZLSLDTHGGHM-UHFFFAOYSA-N
XLogP5.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.63
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol?
The IUPAC name of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol (CID 10341872) is 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol.
What is the SMILES notation for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol?
The canonical SMILES for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol is Cc1cc(C(C)(C)CCc2ccc(CO)c(CO)c2)ccc1SCC(O)C(C)C.
What is the InChIKey of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol?
The InChIKey is ZKBZLSLDTHGGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O3S/c1-17(2)23(28)16-29-24-9-8-22(12-18(24)3)25(4,5)11-10-19-6-7-20(14-26)21(13-19)15-27/h6-9,12-13,17,23,26-28H,10-11,14-16H2,1-5H3.
What are the key properties of 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol?
1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol has a molecular weight of 416.63 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3,4-bis(hydroxymethyl)phenyl]-2-methylbutan-2-yl]-2-methylphenyl]sulfanyl-3-methylbutan-2-ol is sourced from PubChem (CID 10341872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).