(2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate

C9H13N2O3S- — CID 138517454

IUPAC(2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate
SMILESCCO[C@H](CS(=O)[O-])c1ncc(C)cn1
InChIInChI=1S/C9H14N2O3S/c1-3-14-8(6-15(12)13)9-10-4-7(2)5-11-9/h4-5,8H,3,6H2,1-2H3,(H,12,13)/p-1/t8-/m1/s1
InChIKeyDQWSSVDUJMNKSW-MRVPVSSYSA-M
MW229.28 g/mol
LogP0.74
Rot. Bonds5

About (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate

(2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate (PubChem CID 138517454) has the molecular formula C9H13N2O3S- and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate.

Molecular Properties

Compound Name(2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate
PubChem CID138517454
Molecular FormulaC9H13N2O3S-
Molecular Weight229.28 g/mol
Exact Mass229.07
IUPAC Name(2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate
SMILESCCO[C@H](CS(=O)[O-])c1ncc(C)cn1
InChIInChI=1S/C9H14N2O3S/c1-3-14-8(6-15(12)13)9-10-4-7(2)5-11-9/h4-5,8H,3,6H2,1-2H3,(H,12,13)/p-1/t8-/m1/s1
InChIKeyDQWSSVDUJMNKSW-MRVPVSSYSA-M
XLogP0.74
TPSA75.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate?
The IUPAC name of (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate (CID 138517454) is (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate.
What is the SMILES notation for (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate?
The canonical SMILES for (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate is CCO[C@H](CS(=O)[O-])c1ncc(C)cn1.
What is the InChIKey of (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate?
The InChIKey is DQWSSVDUJMNKSW-MRVPVSSYSA-M. The full InChI is InChI=1S/C9H14N2O3S/c1-3-14-8(6-15(12)13)9-10-4-7(2)5-11-9/h4-5,8H,3,6H2,1-2H3,(H,12,13)/p-1/t8-/m1/s1.
What are the key properties of (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate?
(2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate has a molecular weight of 229.28 g/mol, XLogP of 0.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-2-(5-methylpyrimidin-2-yl)ethanesulfinate is sourced from PubChem (CID 138517454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).