2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

C14H14N2O2S — CID 135401648

IUPAC2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2)nc(O)cc1=O
InChIInChI=1S/C14H14N2O2S/c1-2-8-16-13(18)9-12(17)15-14(16)19-10-11-6-4-3-5-7-11/h2-7,9,17H,1,8,10H2
InChIKeyJEBABLRVONNPRZ-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.43
Rot. Bonds5

About 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one

2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (PubChem CID 135401648) has the molecular formula C14H14N2O2S and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
PubChem CID135401648
Molecular FormulaC14H14N2O2S
Molecular Weight274.35 g/mol
Exact Mass274.08
IUPAC Name2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(SCc2ccccc2)nc(O)cc1=O
InChIInChI=1S/C14H14N2O2S/c1-2-8-16-13(18)9-12(17)15-14(16)19-10-11-6-4-3-5-7-11/h2-7,9,17H,1,8,10H2
InChIKeyJEBABLRVONNPRZ-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
4-hydroxy-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
CID 127045103
4-hydroxy-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 127045635
2-Benzylsulfanyl-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197604
3-Ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197607
6-benzyl-7-hydroxy-2H-thiazolo[3,2-a]pyrimidin-5(3H)-one
CID 135415833
2-[(4-ethylphenyl)methylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 127044463
2-[2-(4-fluorophenyl)ethylsulfanyl]-4-hydroxy-1H-pyrimidin-6-one
CID 140898903
6-(Benzylsulfanyl)pyrimidin-4(3h)-one
CID 239462
3-allyl-6-hydroxy-2-[(2,3,4,5,6-pentafluorobenzyl)sulfanyl]-4(3H)-pyrimidinone
CID 135449538
4-hydroxy-2-[2-(4-methylphenyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 155549030

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one (CID 135401648) is 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is C=CCn1c(SCc2ccccc2)nc(O)cc1=O.
What is the InChIKey of 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
The InChIKey is JEBABLRVONNPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S/c1-2-8-16-13(18)9-12(17)15-14(16)19-10-11-6-4-3-5-7-11/h2-7,9,17H,1,8,10H2.
What are the key properties of 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one?
2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one has a molecular weight of 274.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-hydroxy-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 135401648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).