2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol

C9H13ClN2O2S2 — CID 142226432

IUPAC2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol
SMILESCc1nc(SCCO)nc(SCCO)c1Cl
InChIInChI=1S/C9H13ClN2O2S2/c1-6-7(10)8(15-4-2-13)12-9(11-6)16-5-3-14/h13-14H,2-5H2,1H3
InChIKeyLHYXARSKMVJRDW-UHFFFAOYSA-N
MW280.80 g/mol
LogP1.61
Rot. Bonds6

About 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol

2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol (PubChem CID 142226432) has the molecular formula C9H13ClN2O2S2 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol.

Molecular Properties

Compound Name2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol
PubChem CID142226432
Molecular FormulaC9H13ClN2O2S2
Molecular Weight280.80 g/mol
Exact Mass280.01
IUPAC Name2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol
SMILESCc1nc(SCCO)nc(SCCO)c1Cl
InChIInChI=1S/C9H13ClN2O2S2/c1-6-7(10)8(15-4-2-13)12-9(11-6)16-5-3-14/h13-14H,2-5H2,1H3
InChIKeyLHYXARSKMVJRDW-UHFFFAOYSA-N
XLogP1.61
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol?
The IUPAC name of 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol (CID 142226432) is 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol.
What is the SMILES notation for 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol?
The canonical SMILES for 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol is Cc1nc(SCCO)nc(SCCO)c1Cl.
What is the InChIKey of 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol?
The InChIKey is LHYXARSKMVJRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S2/c1-6-7(10)8(15-4-2-13)12-9(11-6)16-5-3-14/h13-14H,2-5H2,1H3.
What are the key properties of 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol?
2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol has a molecular weight of 280.80 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(2-hydroxyethylsulfanyl)-6-methylpyrimidin-4-yl]sulfanylethanol is sourced from PubChem (CID 142226432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).