4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one

C8H11ClN2OS — CID 114790939

IUPAC4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2OS/c1-8(2,3)13-7-5(9)6(12)10-4-11-7/h4H,1-3H3,(H,10,11,12)
InChIKeyKVHQKEBMSLCLSY-UHFFFAOYSA-N
MW218.71 g/mol
LogP2.31
Rot. Bonds1

About 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one

4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one (PubChem CID 114790939) has the molecular formula C8H11ClN2OS and a molecular weight of 218.71 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
PubChem CID114790939
Molecular FormulaC8H11ClN2OS
Molecular Weight218.71 g/mol
Exact Mass218.03
IUPAC Name4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one
SMILESCC(C)(C)Sc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2OS/c1-8(2,3)13-7-5(9)6(12)10-4-11-7/h4H,1-3H3,(H,10,11,12)
InChIKeyKVHQKEBMSLCLSY-UHFFFAOYSA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.71
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-4-pentylsulfanyl-1H-pyrimidin-6-one
CID 107754008
5-chloro-4-(3-methylbutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107754027
5-chloro-4-(2-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754047
5-chloro-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
CID 107754064
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574145
5-chloro-4-(2-chloroethylsulfanyl)-1H-pyrimidin-6-one
CID 114599170
5-chloro-4-(3-chloro-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114599174
5-chloro-4-(4-chlorobutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599178
5-chloro-4-(1-chloropropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114599186
5-chloro-4-ethylsulfanyl-1H-pyrimidin-6-one
CID 114790936
4-tert-butylsulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114790940
5-chloro-4-propylsulfanyl-1H-pyrimidin-6-one
CID 114790942

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one (CID 114790939) is 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one is CC(C)(C)Sc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
The InChIKey is KVHQKEBMSLCLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2OS/c1-8(2,3)13-7-5(9)6(12)10-4-11-7/h4H,1-3H3,(H,10,11,12).
What are the key properties of 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one?
4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one has a molecular weight of 218.71 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114790939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).