1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol

C8H12N2O3S — CID 170819564

IUPAC1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CS)cn1
InChIInChI=1S/C8H12N2O3S/c1-13-8-9-2-5(3-10-8)7(12)6(11)4-14/h2-3,6-7,11-12,14H,4H2,1H3
InChIKeyIKYXZOMWBFSDFP-UHFFFAOYSA-N
MW216.26 g/mol
LogP-0.19
Rot. Bonds4

About 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol

1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol (PubChem CID 170819564) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
PubChem CID170819564
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CS)cn1
InChIInChI=1S/C8H12N2O3S/c1-13-8-9-2-5(3-10-8)7(12)6(11)4-14/h2-3,6-7,11-12,14H,4H2,1H3
InChIKeyIKYXZOMWBFSDFP-UHFFFAOYSA-N
XLogP-0.19
TPSA75.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol
CID 171861723
1-(6-methyl-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819362
ethyl 2,3-dihydroxy-3-(2-methoxypyrimidin-5-yl)propanoate
CID 171865797
1-(6-amino-3-pyridinyl)-3-sulfanylpropane-1,2-diol
CID 170819326
2-hydroxy-2-(2-methoxypyrimidin-5-yl)acetamide
CID 121269918
5-(1,2-dihydroxy-3-sulfanylpropyl)pyridine-2-carbaldehyde
CID 170819648
(1-ethylcyclopentyl)-(2-methoxypyrimidin-5-yl)methanol
CID 112747712
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170821080
2-methoxy-5-(1-methylsulfanylethyl)pyrimidine
CID 148642376
1-[4-(2-methoxyphenyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170821073
1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol
CID 170821000
1-[5-(1,2-dihydroxy-3-sulfanylpropyl)-3-pyridinyl]ethanone
CID 170819990

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol (CID 170819564) is 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol is COc1ncc(C(O)C(O)CS)cn1.
What is the InChIKey of 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol?
The InChIKey is IKYXZOMWBFSDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-13-8-9-2-5(3-10-8)7(12)6(11)4-14/h2-3,6-7,11-12,14H,4H2,1H3.
What are the key properties of 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol?
1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol has a molecular weight of 216.26 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170819564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).