10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one

C13H13NO2S2 — CID 53321416

IUPAC10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one
SMILESCOc1ccc2sc3c(c2c1)SCCCNC3=O
InChIInChI=1S/C13H13NO2S2/c1-16-8-3-4-10-9(7-8)11-12(18-10)13(15)14-5-2-6-17-11/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyGGFLGGNNYKCRAV-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.14
Rot. Bonds1

About 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one

10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one (PubChem CID 53321416) has the molecular formula C13H13NO2S2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one.

Molecular Properties

Compound Name10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one
PubChem CID53321416
Molecular FormulaC13H13NO2S2
Molecular Weight279.39 g/mol
Exact Mass279.04
IUPAC Name10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one
SMILESCOc1ccc2sc3c(c2c1)SCCCNC3=O
InChIInChI=1S/C13H13NO2S2/c1-16-8-3-4-10-9(7-8)11-12(18-10)13(15)14-5-2-6-17-11/h3-4,7H,2,5-6H2,1H3,(H,14,15)
InChIKeyGGFLGGNNYKCRAV-UHFFFAOYSA-N
XLogP3.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one?
The IUPAC name of 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one (CID 53321416) is 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one.
What is the SMILES notation for 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one?
The canonical SMILES for 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one is COc1ccc2sc3c(c2c1)SCCCNC3=O.
What is the InChIKey of 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one?
The InChIKey is GGFLGGNNYKCRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2S2/c1-16-8-3-4-10-9(7-8)11-12(18-10)13(15)14-5-2-6-17-11/h3-4,7H,2,5-6H2,1H3,(H,14,15).
What are the key properties of 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one?
10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one has a molecular weight of 279.39 g/mol, XLogP of 3.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-2,3,4,5-tetrahydro-[1]benzothiolo[3,2-b][1,5]thiazocin-6-one is sourced from PubChem (CID 53321416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).