1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

C7H7NO3S2 — CID 168888586

IUPAC1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCS(=O)(=O)c2ccsc21
InChIInChI=1S/C7H7NO3S2/c9-7-6-5(1-3-12-6)13(10,11)4-2-8-7/h1,3H,2,4H2,(H,8,9)
InChIKeyFNSHHZBRTBGYEV-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.27
Rot. Bonds

About 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one

1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888586) has the molecular formula C7H7NO3S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888586
Molecular FormulaC7H7NO3S2
Molecular Weight217.27 g/mol
Exact Mass216.99
IUPAC Name1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1NCCS(=O)(=O)c2ccsc21
InChIInChI=1S/C7H7NO3S2/c9-7-6-5(1-3-12-6)13(10,11)4-2-8-7/h1,3H,2,4H2,(H,8,9)
InChIKeyFNSHHZBRTBGYEV-UHFFFAOYSA-N
XLogP0.27
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one (CID 168888586) is 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is O=C1NCCS(=O)(=O)c2ccsc21.
What is the InChIKey of 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is FNSHHZBRTBGYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S2/c9-7-6-5(1-3-12-6)13(10,11)4-2-8-7/h1,3H,2,4H2,(H,8,9).
What are the key properties of 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one?
1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 217.27 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,4-dihydro-2H-thieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).