(1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol

C14H16N2OS — CID 114066477

IUPAC(1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol
SMILESCC[C@@H](O)c1ccc(Sc2ncc(C)cn2)cc1
InChIInChI=1S/C14H16N2OS/c1-3-13(17)11-4-6-12(7-5-11)18-14-15-8-10(2)9-16-14/h4-9,13,17H,3H2,1-2H3/t13-/m1/s1
InChIKeyNEONVQFNPSONOU-CYBMUJFWSA-N
MW260.36 g/mol
LogP3.38
Rot. Bonds4

About (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol

(1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol (PubChem CID 114066477) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol.

Molecular Properties

Compound Name(1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol
PubChem CID114066477
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol
SMILESCC[C@@H](O)c1ccc(Sc2ncc(C)cn2)cc1
InChIInChI=1S/C14H16N2OS/c1-3-13(17)11-4-6-12(7-5-11)18-14-15-8-10(2)9-16-14/h4-9,13,17H,3H2,1-2H3/t13-/m1/s1
InChIKeyNEONVQFNPSONOU-CYBMUJFWSA-N
XLogP3.38
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol?
The IUPAC name of (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol (CID 114066477) is (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol.
What is the SMILES notation for (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol?
The canonical SMILES for (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol is CC[C@@H](O)c1ccc(Sc2ncc(C)cn2)cc1.
What is the InChIKey of (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol?
The InChIKey is NEONVQFNPSONOU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-3-13(17)11-4-6-12(7-5-11)18-14-15-8-10(2)9-16-14/h4-9,13,17H,3H2,1-2H3/t13-/m1/s1.
What are the key properties of (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol?
(1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol has a molecular weight of 260.36 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(5-methylpyrimidin-2-yl)sulfanylphenyl]propan-1-ol is sourced from PubChem (CID 114066477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).