1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol

C18H26N2OS — CID 22136346

IUPAC1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol
SMILESCc1cc(C)nc(SCC(O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H26N2OS/c1-11-3-12(2)20-17(19-11)22-10-16(21)18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-16,21H,4-10H2,1-2H3
InChIKeyJEVXWPISLDTVSX-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.76
Rot. Bonds4

About 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol

1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol (PubChem CID 22136346) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol
PubChem CID22136346
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol
SMILESCc1cc(C)nc(SCC(O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H26N2OS/c1-11-3-12(2)20-17(19-11)22-10-16(21)18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-16,21H,4-10H2,1-2H3
InChIKeyJEVXWPISLDTVSX-UHFFFAOYSA-N
XLogP3.76
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol?
The IUPAC name of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol (CID 22136346) is 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol.
What is the SMILES notation for 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol?
The canonical SMILES for 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol is Cc1cc(C)nc(SCC(O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol?
The InChIKey is JEVXWPISLDTVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-11-3-12(2)20-17(19-11)22-10-16(21)18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-16,21H,4-10H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol?
1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol has a molecular weight of 318.49 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanol is sourced from PubChem (CID 22136346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).