(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate

C10H13N2O2S- — CID 6945071

IUPAC(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCC[C@H](Sc1nc(C)cc(C)n1)C(=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeyBXVJYKWWKYAQJQ-QMMMGPOBSA-M
MW225.29 g/mol
LogP0.71
Rot. Bonds4

About (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate

(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate (PubChem CID 6945071) has the molecular formula C10H13N2O2S- and a molecular weight of 225.29 g/mol. Its IUPAC name is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
PubChem CID6945071
Molecular FormulaC10H13N2O2S-
Molecular Weight225.29 g/mol
Exact Mass225.07
IUPAC Name(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate
SMILESCC[C@H](Sc1nc(C)cc(C)n1)C(=O)[O-]
InChIInChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14)/p-1/t8-/m0/s1
InChIKeyBXVJYKWWKYAQJQ-QMMMGPOBSA-M
XLogP0.71
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
The IUPAC name of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate (CID 6945071) is (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate.
What is the SMILES notation for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
The canonical SMILES for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate is CC[C@H](Sc1nc(C)cc(C)n1)C(=O)[O-].
What is the InChIKey of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
The InChIKey is BXVJYKWWKYAQJQ-QMMMGPOBSA-M. The full InChI is InChI=1S/C10H14N2O2S/c1-4-8(9(13)14)15-10-11-6(2)5-7(3)12-10/h5,8H,4H2,1-3H3,(H,13,14)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate?
(2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate has a molecular weight of 225.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylbutanoate is sourced from PubChem (CID 6945071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).