2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

C16H13NO2S — CID 694866

IUPAC2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H13NO2S/c18-16-13-11-8-4-5-9-12(11)20-15(13)17-14(19-16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyWCCHLKANERBZME-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.80
Rot. Bonds1

About 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one

2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 694866) has the molecular formula C16H13NO2S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID694866
Molecular FormulaC16H13NO2S
Molecular Weight283.35 g/mol
Exact Mass283.07
IUPAC Name2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C16H13NO2S/c18-16-13-11-8-4-5-9-12(11)20-15(13)17-14(19-16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKeyWCCHLKANERBZME-UHFFFAOYSA-N
XLogP3.80
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-bromophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 1251217
5-methyl-4-oxa-8-thia-6-azatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 4633853
5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 70694501
2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 9333518
2-phenyl-3-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28529540
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 27914032
2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetonitrile
CID 28529556
4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5030295
3-(2-fluorophenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 16502372
10-[(Z)-2-(furan-2-yl)ethenyl]-11-oxa-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 92966133
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
2-[cyclohexyl(methyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
CID 10663370

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 694866) is 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is O=c1oc(-c2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The InChIKey is WCCHLKANERBZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2S/c18-16-13-11-8-4-5-9-12(11)20-15(13)17-14(19-16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2.
What are the key properties of 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one has a molecular weight of 283.35 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 694866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).