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

C12H13NO2S2 — CID 10635550

IUPAC2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCCSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C12H13NO2S2/c1-2-16-12-13-10-9(11(14)15-12)7-5-3-4-6-8(7)17-10/h2-6H2,1H3
InChIKeyWCMUBORSIDUZES-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.24
Rot. Bonds2

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

2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 10635550) has the molecular formula C12H13NO2S2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID10635550
Molecular FormulaC12H13NO2S2
Molecular Weight267.37 g/mol
Exact Mass267.04
IUPAC Name2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCCSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C12H13NO2S2/c1-2-16-12-13-10-9(11(14)15-12)7-5-3-4-6-8(7)17-10/h2-6H2,1H3
InChIKeyWCMUBORSIDUZES-UHFFFAOYSA-N
XLogP3.24
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylate
CID 78262
Methyl 2-amino-4-phenylthiophene-3-carboxylate
CID 685886
Ethyl 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2788860
Ethyl 2-amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 610241
Methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2756552
Methyl 2-amino-6-(tert-butyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxylate
CID 2790920
1-Methylethyl 2-amino-4,5,6,7-tetrahydro-6-methylbenzo(b)thiophene-3-carboxylate
CID 2850256
Ethyl 2-amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2829045
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
2,5,6-Trimethyl-4H-thieno[2,3-d][1,3]oxazin-4-one
CID 384431
2-(propan-2-yl)-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d][1,3]oxazin-4-one
CID 659076
2-Ethoxy-5,6,7,8-tetrahydro-benzo[4,5]thieno[2,3-d][1,3]oxazin-4-one
CID 10060710

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 10635550) is 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is CCSc1nc2sc3c(c2c(=O)o1)CCCC3.
What is the InChIKey of 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The InChIKey is WCMUBORSIDUZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S2/c1-2-16-12-13-10-9(11(14)15-12)7-5-3-4-6-8(7)17-10/h2-6H2,1H3.
What are the key properties of 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one has a molecular weight of 267.37 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10635550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).