5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H16N2O3S — CID 11345879

IUPAC5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1[C@H]1C[C@H](CO)CC[C@@H]1O
InChIInChI=1S/C11H16N2O3S/c14-5-6-1-2-9(15)7(3-6)8-4-12-11(17)13-10(8)16/h4,6-7,9,14-15H,1-3,5H2,(H2,12,13,16,17)/t6-,7-,9+/m1/s1
InChIKeyYLGZCHMEPHKDOB-BHNWBGBOSA-N
MW256.33 g/mol
LogP0.67
Rot. Bonds2

About 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 11345879) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID11345879
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1[C@H]1C[C@H](CO)CC[C@@H]1O
InChIInChI=1S/C11H16N2O3S/c14-5-6-1-2-9(15)7(3-6)8-4-12-11(17)13-10(8)16/h4,6-7,9,14-15H,1-3,5H2,(H2,12,13,16,17)/t6-,7-,9+/m1/s1
InChIKeyYLGZCHMEPHKDOB-BHNWBGBOSA-N
XLogP0.67
TPSA89.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 11345879) is 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1[C@H]1C[C@H](CO)CC[C@@H]1O.
What is the InChIKey of 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is YLGZCHMEPHKDOB-BHNWBGBOSA-N. The full InChI is InChI=1S/C11H16N2O3S/c14-5-6-1-2-9(15)7(3-6)8-4-12-11(17)13-10(8)16/h4,6-7,9,14-15H,1-3,5H2,(H2,12,13,16,17)/t6-,7-,9+/m1/s1.
What are the key properties of 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 256.33 g/mol, XLogP of 0.67, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,5R)-2-hydroxy-5-(hydroxymethyl)cyclohexyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 11345879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).