1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate

C9H14N2O2S — CID 178009330

IUPAC1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate
SMILESCCS(=O)OC(C)c1ccnc(C)n1
InChIInChI=1S/C9H14N2O2S/c1-4-14(12)13-7(2)9-5-6-10-8(3)11-9/h5-7H,4H2,1-3H3
InChIKeyBIYXOOZMWNZURC-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.55
Rot. Bonds4

About 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate

1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate (PubChem CID 178009330) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate.

Molecular Properties

Compound Name1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate
PubChem CID178009330
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate
SMILESCCS(=O)OC(C)c1ccnc(C)n1
InChIInChI=1S/C9H14N2O2S/c1-4-14(12)13-7(2)9-5-6-10-8(3)11-9/h5-7H,4H2,1-3H3
InChIKeyBIYXOOZMWNZURC-UHFFFAOYSA-N
XLogP1.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate?
The IUPAC name of 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate (CID 178009330) is 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate.
What is the SMILES notation for 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate?
The canonical SMILES for 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate is CCS(=O)OC(C)c1ccnc(C)n1.
What is the InChIKey of 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate?
The InChIKey is BIYXOOZMWNZURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-4-14(12)13-7(2)9-5-6-10-8(3)11-9/h5-7H,4H2,1-3H3.
What are the key properties of 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate?
1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate has a molecular weight of 214.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrimidin-4-yl)ethyl ethanesulfinate is sourced from PubChem (CID 178009330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).