(7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one

C7H11NO3S — CID 166863529

IUPAC(7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)[C@H]2CCCCC12
InChIInChI=1S/C7H11NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h5-6H,1-4H2,(H,8,9)/t5?,6-/m0/s1
InChIKeySCIFFMCNMMSWKV-GDVGLLTNSA-N
MW189.24 g/mol
LogP0.00
Rot. Bonds

About (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one

(7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one (PubChem CID 166863529) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name(7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one
PubChem CID166863529
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Name(7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one
SMILESO=C1NS(=O)(=O)[C@H]2CCCCC12
InChIInChI=1S/C7H11NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h5-6H,1-4H2,(H,8,9)/t5?,6-/m0/s1
InChIKeySCIFFMCNMMSWKV-GDVGLLTNSA-N
XLogP0.00
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

(3aS,7aR)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-[1,2]thiazolo[4,5-b]pyridin-3-one
CID 131122587
1,1-dioxo-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,2-d][1,2]thiazol-3-one
CID 57289772
cobalt(3+);1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-2-id-3-one;1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one;piperidin-1-id-2-ylmethanol;2H-pyridin-1-id-6-ylmethanol
CID 5235581
N-cyclopentyl-1,1-dioxo-4a,5,6,7,8,8a-hexahydrobenzo[e][1,4,3]oxathiazin-3-imine
CID 136941789
3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;dihydrate;hydrochloride
CID 141446961
(1R,4R,9R,12R,17R,20R)-2,10,18-triazatetracyclo[18.4.0.04,9.012,17]tetracosane-3,11,19-trione
CID 11646502
(12R)-13-azabicyclo[10.2.0]tetradecan-14-one
CID 58388573
1,1-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]dithiol-3-one
CID 59961278
(1R,2S,6R,7S)-3,3-dioxo-10-oxa-3λ6-thia-4-azatricyclo[5.2.1.02,6]decan-5-one
CID 22837250
6-azabicyclo[3.2.0]heptan-7-one
CID 549320
1,2,3,4,4a,6a,7,8,9,10,10a,12a-dodecahydrotetracene-5,6,11,12-tetrone
CID 57353248
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573

Frequently Asked Questions

What is the IUPAC name of (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
The IUPAC name of (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one (CID 166863529) is (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one.
What is the SMILES notation for (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
The canonical SMILES for (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one is O=C1NS(=O)(=O)[C@H]2CCCCC12.
What is the InChIKey of (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
The InChIKey is SCIFFMCNMMSWKV-GDVGLLTNSA-N. The full InChI is InChI=1S/C7H11NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h5-6H,1-4H2,(H,8,9)/t5?,6-/m0/s1.
What are the key properties of (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one?
(7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one has a molecular weight of 189.24 g/mol, XLogP of 0.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-1,1-dioxo-3a,4,5,6,7,7a-hexahydro-1,2-benzothiazol-3-one is sourced from PubChem (CID 166863529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).