2-hexylsulfanyl-1H-pyrimidin-6-one

C10H16N2OS — CID 15549641

IUPAC2-hexylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-8-14-10-11-7-6-9(13)12-10/h6-7H,2-5,8H2,1H3,(H,11,12,13)
InChIKeyJQZKXLLHEVYDSI-UHFFFAOYSA-N
MW212.32 g/mol
LogP2.44
Rot. Bonds6

About 2-hexylsulfanyl-1H-pyrimidin-6-one

2-hexylsulfanyl-1H-pyrimidin-6-one (PubChem CID 15549641) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-hexylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-hexylsulfanyl-1H-pyrimidin-6-one
PubChem CID15549641
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name2-hexylsulfanyl-1H-pyrimidin-6-one
SMILESCCCCCCSc1nccc(=O)[nH]1
InChIInChI=1S/C10H16N2OS/c1-2-3-4-5-8-14-10-11-7-6-9(13)12-10/h6-7H,2-5,8H2,1H3,(H,11,12,13)
InChIKeyJQZKXLLHEVYDSI-UHFFFAOYSA-N
XLogP2.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-hexylsulfanyl-1H-pyrimidin-6-one (CID 15549641) is 2-hexylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-hexylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-hexylsulfanyl-1H-pyrimidin-6-one is CCCCCCSc1nccc(=O)[nH]1.
What is the InChIKey of 2-hexylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is JQZKXLLHEVYDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-2-3-4-5-8-14-10-11-7-6-9(13)12-10/h6-7H,2-5,8H2,1H3,(H,11,12,13).
What are the key properties of 2-hexylsulfanyl-1H-pyrimidin-6-one?
2-hexylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 212.32 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 15549641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).