2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one

C13H14N2O2S — CID 103960747

IUPAC2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC[C@H](O)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-2-10(16)9-5-3-4-6-11(9)18-13-14-8-7-12(17)15-13/h3-8,10,16H,2H2,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeyNLESSKSLBFUJQZ-JTQLQIEISA-N
MW262.33 g/mol
LogP2.36
Rot. Bonds4

About 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one

2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 103960747) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID103960747
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESCC[C@H](O)c1ccccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C13H14N2O2S/c1-2-10(16)9-5-3-4-6-11(9)18-13-14-8-7-12(17)15-13/h3-8,10,16H,2H2,1H3,(H,14,15,17)/t10-/m0/s1
InChIKeyNLESSKSLBFUJQZ-JTQLQIEISA-N
XLogP2.36
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-aminopropyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 112678587
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 28982147
2-[2-[1-(propylamino)propyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 115995801
2-[[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 113355458
2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 114057142
2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63814474
(1S)-1-(2-phenylsulfanylphenyl)propan-1-ol
CID 103960694
(1R)-1-[2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]propan-1-ol
CID 103960736
1-[2-(1-methylimidazol-2-yl)sulfanylphenyl]propan-1-ol
CID 112680041
1-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]phenyl]propan-1-ol
CID 115997228
2-[2-[(2-methoxyethylamino)methyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 63807968
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoate
CID 57350320

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one (CID 103960747) is 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one is CC[C@H](O)c1ccccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is NLESSKSLBFUJQZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-2-10(16)9-5-3-4-6-11(9)18-13-14-8-7-12(17)15-13/h3-8,10,16H,2H2,1H3,(H,14,15,17)/t10-/m0/s1.
What are the key properties of 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 262.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 103960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).