3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol

C9H13ClN2O2S — CID 107772308

IUPAC3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ncnc(Cl)c1CO
InChIInChI=1S/C9H13ClN2O2S/c1-5(14)6(2)15-9-7(3-13)8(10)11-4-12-9/h4-6,13-14H,3H2,1-2H3
InChIKeyGYSZMUAAHMFPOP-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.48
Rot. Bonds4

About 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol

3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol (PubChem CID 107772308) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol
PubChem CID107772308
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ncnc(Cl)c1CO
InChIInChI=1S/C9H13ClN2O2S/c1-5(14)6(2)15-9-7(3-13)8(10)11-4-12-9/h4-6,13-14H,3H2,1-2H3
InChIKeyGYSZMUAAHMFPOP-UHFFFAOYSA-N
XLogP1.48
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol?
The IUPAC name of 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol (CID 107772308) is 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ncnc(Cl)c1CO.
What is the InChIKey of 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol?
The InChIKey is GYSZMUAAHMFPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-5(14)6(2)15-9-7(3-13)8(10)11-4-12-9/h4-6,13-14H,3H2,1-2H3.
What are the key properties of 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol?
3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol has a molecular weight of 248.73 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-5-(hydroxymethyl)pyrimidin-4-yl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).