4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one

C7H10N2O3S — CID 114578955

IUPAC4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(SCC(O)CO)nc[nH]1
InChIInChI=1S/C7H10N2O3S/c10-2-5(11)3-13-7-1-6(12)8-4-9-7/h1,4-5,10-11H,2-3H2,(H,8,9,12)
InChIKeySUSALQMSIKSOSJ-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.78
Rot. Bonds4

About 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one

4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 114578955) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID114578955
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
SMILESO=c1cc(SCC(O)CO)nc[nH]1
InChIInChI=1S/C7H10N2O3S/c10-2-5(11)3-13-7-1-6(12)8-4-9-7/h1,4-5,10-11H,2-3H2,(H,8,9,12)
InChIKeySUSALQMSIKSOSJ-UHFFFAOYSA-N
XLogP-0.78
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one (CID 114578955) is 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one is O=c1cc(SCC(O)CO)nc[nH]1.
What is the InChIKey of 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is SUSALQMSIKSOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c10-2-5(11)3-13-7-1-6(12)8-4-9-7/h1,4-5,10-11H,2-3H2,(H,8,9,12).
What are the key properties of 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one?
4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 202.23 g/mol, XLogP of -0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 114578955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).