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

C17H15NO2S2 — CID 10616362

IUPAC2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(SCc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H15NO2S2/c19-16-14-12-8-4-5-9-13(12)22-15(14)18-17(20-16)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyISALCKGNADJTLY-UHFFFAOYSA-N
MW329.45 g/mol
LogP4.42
Rot. Bonds3

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

2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 10616362) has the molecular formula C17H15NO2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID10616362
Molecular FormulaC17H15NO2S2
Molecular Weight329.45 g/mol
Exact Mass329.05
IUPAC Name2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESO=c1oc(SCc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H15NO2S2/c19-16-14-12-8-4-5-9-13(12)22-15(14)18-17(20-16)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
InChIKeyISALCKGNADJTLY-UHFFFAOYSA-N
XLogP4.42
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one with MolForge

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Related Compounds

Ethyl 2-amino-4-phenylthiophene-3-carboxylate
CID 73242
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Methyl 2-amino-4-(4-methylphenyl)thiophene-3-carboxylate
CID 712411
Ethyl 2-amino-5-methyl-4-phenylthiophene-3-carboxylate
CID 693902
5-(2,4-Dimethylphenyl)-2-propan-2-ylthieno[2,3-d][1,3]oxazin-4-one
CID 915989
2-(2-Fluorophenyl)-5-phenyl-4-thieno[2,3-d][1,3]oxazinone
CID 947436
2-Methyl-5-thiophen-2-ylthieno[2,3-d][1,3]oxazin-4-one
CID 804822
2-(2-Fluorophenyl)-5,6-dimethylthieno[2,3-d][1,3]oxazin-4-one
CID 876961
5-Methyl-4-oxa-8-thia-6-azatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 384428
Methyl 2-amino-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 603397
Ethyl 2-amino-4-p-tolylthiophene-3-carboxylate
CID 705801
Methyl 2-amino-4-(4-fluorophenyl)-3-thiophenecarboxylate
CID 712401

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 10616362) is 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is O=c1oc(SCc2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The InChIKey is ISALCKGNADJTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S2/c19-16-14-12-8-4-5-9-13(12)22-15(14)18-17(20-16)21-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2.
What are the key properties of 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one has a molecular weight of 329.45 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10616362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).