4-sulfinyl-3H-quinazoline

C8H6N2OS — CID 119084682

IUPAC4-sulfinyl-3H-quinazoline
SMILESO=S=c1[nH]cnc2ccccc12
InChIInChI=1S/C8H6N2OS/c11-12-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10)
InChIKeyCNCDCJOIABVKDP-UHFFFAOYSA-N
MW178.22 g/mol
LogP1.31
Rot. Bonds

About 4-sulfinyl-3H-quinazoline

4-sulfinyl-3H-quinazoline (PubChem CID 119084682) has the molecular formula C8H6N2OS and a molecular weight of 178.22 g/mol. Its IUPAC name is 4-sulfinyl-3H-quinazoline.

Molecular Properties

Compound Name4-sulfinyl-3H-quinazoline
PubChem CID119084682
Molecular FormulaC8H6N2OS
Molecular Weight178.22 g/mol
Exact Mass178.02
IUPAC Name4-sulfinyl-3H-quinazoline
SMILESO=S=c1[nH]cnc2ccccc12
InChIInChI=1S/C8H6N2OS/c11-12-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10)
InChIKeyCNCDCJOIABVKDP-UHFFFAOYSA-N
XLogP1.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methane;3H-quinazolin-4-one
CID 143348425
ethane;iodomethane;3H-quinazolin-4-one
CID 136650915
3H-pyrimido[5,4-c]quinolin-4-one
CID 135802600
1H-benzimidazole;zinc
CID 162235320
disilver;1H-benzimidazole
CID 21437015
bis(1H-benzimidazole);hydrate
CID 23293238
bis(1H-benzimidazole);hydrochloride
CID 163717509
6-deuterio-3H-quinazolin-4-one
CID 175821889
acetylene;bis(1H-benzimidazole)
CID 143659644
calcium;1H-benzimidazole;hydride
CID 174891856
formic acid;3H-imidazo[4,5-c]quinoline
CID 70429853
4-chloroquinazoline;phosphoryl trichloride;3H-quinazolin-4-one
CID 158793020

Frequently Asked Questions

What is the IUPAC name of 4-sulfinyl-3H-quinazoline?
The IUPAC name of 4-sulfinyl-3H-quinazoline (CID 119084682) is 4-sulfinyl-3H-quinazoline.
What is the SMILES notation for 4-sulfinyl-3H-quinazoline?
The canonical SMILES for 4-sulfinyl-3H-quinazoline is O=S=c1[nH]cnc2ccccc12.
What is the InChIKey of 4-sulfinyl-3H-quinazoline?
The InChIKey is CNCDCJOIABVKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2OS/c11-12-8-6-3-1-2-4-7(6)9-5-10-8/h1-5H,(H,9,10).
What are the key properties of 4-sulfinyl-3H-quinazoline?
4-sulfinyl-3H-quinazoline has a molecular weight of 178.22 g/mol, XLogP of 1.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfinyl-3H-quinazoline is sourced from PubChem (CID 119084682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).