6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione

C10H14N2O2S2 — CID 106477785

IUPAC6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CSCCO2)[nH]1
InChIInChI=1S/C10H14N2O2S2/c1-13-5-7-4-9(15)12-10(11-7)8-6-16-3-2-14-8/h4,8H,2-3,5-6H2,1H3,(H,11,12,15)
InChIKeyVIPFRXCQEZTBKM-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.09
Rot. Bonds3

About 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione

6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (PubChem CID 106477785) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
PubChem CID106477785
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(C2CSCCO2)[nH]1
InChIInChI=1S/C10H14N2O2S2/c1-13-5-7-4-9(15)12-10(11-7)8-6-16-3-2-14-8/h4,8H,2-3,5-6H2,1H3,(H,11,12,15)
InChIKeyVIPFRXCQEZTBKM-UHFFFAOYSA-N
XLogP2.09
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione (CID 106477785) is 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(C2CSCCO2)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
The InChIKey is VIPFRXCQEZTBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-13-5-7-4-9(15)12-10(11-7)8-6-16-3-2-14-8/h4,8H,2-3,5-6H2,1H3,(H,11,12,15).
What are the key properties of 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione has a molecular weight of 258.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(1,4-oxathian-2-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).