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

C11H11NO2S2 — CID 10729570

IUPAC2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C11H11NO2S2/c1-15-11-12-9-8(10(13)14-11)6-4-2-3-5-7(6)16-9/h2-5H2,1H3
InChIKeyYFVZFQLKGOVOTB-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.85
Rot. Bonds1

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

2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (PubChem CID 10729570) has the molecular formula C11H11NO2S2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.

Molecular Properties

Compound Name2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
PubChem CID10729570
Molecular FormulaC11H11NO2S2
Molecular Weight253.35 g/mol
Exact Mass253.02
IUPAC Name2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one
SMILESCSc1nc2sc3c(c2c(=O)o1)CCCC3
InChIInChI=1S/C11H11NO2S2/c1-15-11-12-9-8(10(13)14-11)6-4-2-3-5-7(6)16-9/h2-5H2,1H3
InChIKeyYFVZFQLKGOVOTB-UHFFFAOYSA-N
XLogP2.85
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The IUPAC name of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one (CID 10729570) is 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one.
What is the SMILES notation for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The canonical SMILES for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is CSc1nc2sc3c(c2c(=O)o1)CCCC3.
What is the InChIKey of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
The InChIKey is YFVZFQLKGOVOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S2/c1-15-11-12-9-8(10(13)14-11)6-4-2-3-5-7(6)16-9/h2-5H2,1H3.
What are the key properties of 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one?
2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one has a molecular weight of 253.35 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d][1,3]oxazin-4-one is sourced from PubChem (CID 10729570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).