1,1,3-trioxothiane-4-carbonitrile

C6H7NO3S — CID 82411676

IUPAC1,1,3-trioxothiane-4-carbonitrile
SMILESN#CC1CCS(=O)(=O)CC1=O
InChIInChI=1S/C6H7NO3S/c7-3-5-1-2-11(9,10)4-6(5)8/h5H,1-2,4H2
InChIKeyUWBJGSPPNBHJOO-UHFFFAOYSA-N
MW173.19 g/mol
LogP-0.49
Rot. Bonds

About 1,1,3-trioxothiane-4-carbonitrile

1,1,3-trioxothiane-4-carbonitrile (PubChem CID 82411676) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is 1,1,3-trioxothiane-4-carbonitrile.

Molecular Properties

Compound Name1,1,3-trioxothiane-4-carbonitrile
PubChem CID82411676
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Name1,1,3-trioxothiane-4-carbonitrile
SMILESN#CC1CCS(=O)(=O)CC1=O
InChIInChI=1S/C6H7NO3S/c7-3-5-1-2-11(9,10)4-6(5)8/h5H,1-2,4H2
InChIKeyUWBJGSPPNBHJOO-UHFFFAOYSA-N
XLogP-0.49
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-1,1-dioxothian-3-one
CID 82410430
2-(1,1,3-trioxothian-4-yl)acetic acid
CID 82396056
tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
CID 11807521
2-(1,1-dioxothian-4-yl)-2-fluoroacetonitrile
CID 115018499
3-oxo-1-propan-2-ylpiperidine-4-carbonitrile
CID 83845868
3-methyl-2-oxocycloheptane-1-carbonitrile
CID 11094808
2-oxothiane-3-carbonitrile
CID 119098580
N-(cyanomethyl)-1,1-dioxothiane-4-sulfonamide
CID 62084754
1-cyclopropyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carbonitrile
CID 105499027
4,4,7,7-tetraoxo-1,4,7-oxadithionane-2,9-dione
CID 175774466
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
2-(1,1-dioxo-1,4-thiazinan-4-yl)cycloheptane-1-carbonitrile
CID 43581425

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxothiane-4-carbonitrile?
The IUPAC name of 1,1,3-trioxothiane-4-carbonitrile (CID 82411676) is 1,1,3-trioxothiane-4-carbonitrile.
What is the SMILES notation for 1,1,3-trioxothiane-4-carbonitrile?
The canonical SMILES for 1,1,3-trioxothiane-4-carbonitrile is N#CC1CCS(=O)(=O)CC1=O.
What is the InChIKey of 1,1,3-trioxothiane-4-carbonitrile?
The InChIKey is UWBJGSPPNBHJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3S/c7-3-5-1-2-11(9,10)4-6(5)8/h5H,1-2,4H2.
What are the key properties of 1,1,3-trioxothiane-4-carbonitrile?
1,1,3-trioxothiane-4-carbonitrile has a molecular weight of 173.19 g/mol, XLogP of -0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxothiane-4-carbonitrile is sourced from PubChem (CID 82411676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).