5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one

C11H18N2O2S — CID 5083711

IUPAC5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCOc1cnc(SC)[nH]c1=O
InChIInChI=1S/C11H18N2O2S/c1-3-4-5-6-7-15-9-8-12-11(16-2)13-10(9)14/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyUQRFKXDFGFOBCN-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.45
Rot. Bonds7

About 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one

5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 5083711) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID5083711
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCOc1cnc(SC)[nH]c1=O
InChIInChI=1S/C11H18N2O2S/c1-3-4-5-6-7-15-9-8-12-11(16-2)13-10(9)14/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyUQRFKXDFGFOBCN-UHFFFAOYSA-N
XLogP2.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dioctoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588732
5-fluoro-2-hexadecoxy-1H-pyrimidin-6-one
CID 13061618
2-decoxy-5-fluoro-1H-pyrimidin-6-one
CID 12783680
4-(5-bromo-2-hexoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588039
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
3-dodecoxy-1H-pyridin-2-one
CID 123606468
3-pentoxy-1H-pyridin-2-one
CID 67377382
5-chloro-4-pentoxy-1H-pyridazin-6-one
CID 58896774
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
5-(methylaminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 83876552
3-methyl-4-pentoxy-1H-pyridin-2-one
CID 66739839
4-(3,5-difluoro-2-pentoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588066

Frequently Asked Questions

What is the IUPAC name of 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 5083711) is 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one is CCCCCCOc1cnc(SC)[nH]c1=O.
What is the InChIKey of 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is UQRFKXDFGFOBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-4-5-6-7-15-9-8-12-11(16-2)13-10(9)14/h8H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 242.34 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexoxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 5083711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).