2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol

C22H30O2S — CID 70580135

IUPAC2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol
SMILESCC(Cc1ccccc1)C(CO)SC(CO)C(C)Cc1ccccc1
InChIInChI=1S/C22H30O2S/c1-17(13-19-9-5-3-6-10-19)21(15-23)25-22(16-24)18(2)14-20-11-7-4-8-12-20/h3-12,17-18,21-24H,13-16H2,1-2H3
InChIKeyVTJCQYKIWMXZNR-UHFFFAOYSA-N
MW358.55 g/mol
LogP4.20
Rot. Bonds10

About 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol

2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol (PubChem CID 70580135) has the molecular formula C22H30O2S and a molecular weight of 358.55 g/mol. Its IUPAC name is 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol.

Molecular Properties

Compound Name2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol
PubChem CID70580135
Molecular FormulaC22H30O2S
Molecular Weight358.55 g/mol
Exact Mass358.20
IUPAC Name2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol
SMILESCC(Cc1ccccc1)C(CO)SC(CO)C(C)Cc1ccccc1
InChIInChI=1S/C22H30O2S/c1-17(13-19-9-5-3-6-10-19)21(15-23)25-22(16-24)18(2)14-20-11-7-4-8-12-20/h3-12,17-18,21-24H,13-16H2,1-2H3
InChIKeyVTJCQYKIWMXZNR-UHFFFAOYSA-N
XLogP4.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol?
The IUPAC name of 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol (CID 70580135) is 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol.
What is the SMILES notation for 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol?
The canonical SMILES for 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol is CC(Cc1ccccc1)C(CO)SC(CO)C(C)Cc1ccccc1.
What is the InChIKey of 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol?
The InChIKey is VTJCQYKIWMXZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2S/c1-17(13-19-9-5-3-6-10-19)21(15-23)25-22(16-24)18(2)14-20-11-7-4-8-12-20/h3-12,17-18,21-24H,13-16H2,1-2H3.
What are the key properties of 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol?
2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol has a molecular weight of 358.55 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-3-methyl-4-phenylbutan-2-yl)sulfanyl-3-methyl-4-phenylbutan-1-ol is sourced from PubChem (CID 70580135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).