2-(sulfanylmethyl)-1H-pyrimidin-6-one

C5H6N2OS — CID 817139

IUPAC2-(sulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CS)[nH]1
InChIInChI=1S/C5H6N2OS/c8-5-1-2-6-4(3-9)7-5/h1-2,9H,3H2,(H,6,7,8)
InChIKeyKSMQYWLTDLMECI-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.20
Rot. Bonds1

About 2-(sulfanylmethyl)-1H-pyrimidin-6-one

2-(sulfanylmethyl)-1H-pyrimidin-6-one (PubChem CID 817139) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 2-(sulfanylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(sulfanylmethyl)-1H-pyrimidin-6-one
PubChem CID817139
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name2-(sulfanylmethyl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(CS)[nH]1
InChIInChI=1S/C5H6N2OS/c8-5-1-2-6-4(3-9)7-5/h1-2,9H,3H2,(H,6,7,8)
InChIKeyKSMQYWLTDLMECI-UHFFFAOYSA-N
XLogP0.20
TPSA45.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1,4-dihydropyrimidin-4-one
CID 250451
2-Methylpyrimidin-4-ol hydrochloride
CID 119106306
2-Fluoromethylpyrimidin-4(3h)-one
CID 19748096
6-Mercapto-2-methyl-4(3H)-pyrimidinone
CID 45080344
6-oxo-1H-pyrimidine-2-carbothialdehyde
CID 57281607
CID 59694853
CID 59694853
2-(methylsulfanylmethyl)-1H-pyrimidin-6-one
CID 62691914
2-(ethylsulfanylmethyl)-1H-pyrimidin-6-one
CID 65130539
2-(prop-2-enylsulfanylmethyl)-1H-pyrimidin-6-one
CID 70467098
ethane;2-methyl-1H-pyrimidin-6-one
CID 90760122
4-hydroxy-2-(sulfanylmethyl)-1H-pyrimidin-6-one
CID 117879731
4-amino-2-(sulfanylmethyl)-1H-pyrimidin-6-one
CID 136482764

Frequently Asked Questions

What is the IUPAC name of 2-(sulfanylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(sulfanylmethyl)-1H-pyrimidin-6-one (CID 817139) is 2-(sulfanylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(sulfanylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(sulfanylmethyl)-1H-pyrimidin-6-one is O=c1ccnc(CS)[nH]1.
What is the InChIKey of 2-(sulfanylmethyl)-1H-pyrimidin-6-one?
The InChIKey is KSMQYWLTDLMECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c8-5-1-2-6-4(3-9)7-5/h1-2,9H,3H2,(H,6,7,8).
What are the key properties of 2-(sulfanylmethyl)-1H-pyrimidin-6-one?
2-(sulfanylmethyl)-1H-pyrimidin-6-one has a molecular weight of 142.18 g/mol, XLogP of 0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 817139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).