2-(thian-2-yl)-1H-pyrimidin-6-one

C9H12N2OS — CID 80621116

IUPAC2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2CCCCS2)[nH]1
InChIInChI=1S/C9H12N2OS/c12-8-4-5-10-9(11-8)7-3-1-2-6-13-7/h4-5,7H,1-3,6H2,(H,10,11,12)
InChIKeyKWKTZOKCBHEOGC-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.73
Rot. Bonds1

About 2-(thian-2-yl)-1H-pyrimidin-6-one

2-(thian-2-yl)-1H-pyrimidin-6-one (PubChem CID 80621116) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-(thian-2-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(thian-2-yl)-1H-pyrimidin-6-one
PubChem CID80621116
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-(thian-2-yl)-1H-pyrimidin-6-one
SMILESO=c1ccnc(C2CCCCS2)[nH]1
InChIInChI=1S/C9H12N2OS/c12-8-4-5-10-9(11-8)7-3-1-2-6-13-7/h4-5,7H,1-3,6H2,(H,10,11,12)
InChIKeyKWKTZOKCBHEOGC-UHFFFAOYSA-N
XLogP1.73
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(thian-2-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(thian-2-yl)-1H-pyrimidin-6-one (CID 80621116) is 2-(thian-2-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(thian-2-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(thian-2-yl)-1H-pyrimidin-6-one is O=c1ccnc(C2CCCCS2)[nH]1.
What is the InChIKey of 2-(thian-2-yl)-1H-pyrimidin-6-one?
The InChIKey is KWKTZOKCBHEOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c12-8-4-5-10-9(11-8)7-3-1-2-6-13-7/h4-5,7H,1-3,6H2,(H,10,11,12).
What are the key properties of 2-(thian-2-yl)-1H-pyrimidin-6-one?
2-(thian-2-yl)-1H-pyrimidin-6-one has a molecular weight of 196.27 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thian-2-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 80621116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).