4-(1,1-dioxothiazetidin-2-yl)butanenitrile

C6H10N2O2S — CID 131114548

IUPAC4-(1,1-dioxothiazetidin-2-yl)butanenitrile
SMILESN#CCCCN1CCS1(=O)=O
InChIInChI=1S/C6H10N2O2S/c7-3-1-2-4-8-5-6-11(8,9)10/h1-2,4-6H2
InChIKeyWAZXQZKMMBEZDB-UHFFFAOYSA-N
MW174.22 g/mol
LogP-0.06
Rot. Bonds3

About 4-(1,1-dioxothiazetidin-2-yl)butanenitrile

4-(1,1-dioxothiazetidin-2-yl)butanenitrile (PubChem CID 131114548) has the molecular formula C6H10N2O2S and a molecular weight of 174.22 g/mol. Its IUPAC name is 4-(1,1-dioxothiazetidin-2-yl)butanenitrile.

Molecular Properties

Compound Name4-(1,1-dioxothiazetidin-2-yl)butanenitrile
PubChem CID131114548
Molecular FormulaC6H10N2O2S
Molecular Weight174.22 g/mol
Exact Mass174.05
IUPAC Name4-(1,1-dioxothiazetidin-2-yl)butanenitrile
SMILESN#CCCCN1CCS1(=O)=O
InChIInChI=1S/C6H10N2O2S/c7-3-1-2-4-8-5-6-11(8,9)10/h1-2,4-6H2
InChIKeyWAZXQZKMMBEZDB-UHFFFAOYSA-N
XLogP-0.06
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxothiazetidin-2-yl)ethanol
CID 12959041
5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2,2-dimethylpentanenitrile
CID 65257590
3-(1,1-dioxo-1,4-thiazinan-4-yl)propanenitrile
CID 24728598
2-(4-methylpentyl)-1,2-thiazolidine 1,1-dioxide
CID 118931491
henicosanedinitrile
CID 87345062
5-(1,1-dioxo-1,2-thiazolidin-2-yl)pentan-1-ol
CID 62228047
4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
CID 153372262
methoxymethane;4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 176666593
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethylpropan-1-amine
CID 61348834
4-(3-oxopiperidin-1-yl)butanenitrile
CID 53404164
4-(4-cyanobutyl)-N-ethylpiperazine-1-carboxamide
CID 87013481
5-(azocan-1-yl)pentanenitrile
CID 60688798

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazetidin-2-yl)butanenitrile?
The IUPAC name of 4-(1,1-dioxothiazetidin-2-yl)butanenitrile (CID 131114548) is 4-(1,1-dioxothiazetidin-2-yl)butanenitrile.
What is the SMILES notation for 4-(1,1-dioxothiazetidin-2-yl)butanenitrile?
The canonical SMILES for 4-(1,1-dioxothiazetidin-2-yl)butanenitrile is N#CCCCN1CCS1(=O)=O.
What is the InChIKey of 4-(1,1-dioxothiazetidin-2-yl)butanenitrile?
The InChIKey is WAZXQZKMMBEZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2S/c7-3-1-2-4-8-5-6-11(8,9)10/h1-2,4-6H2.
What are the key properties of 4-(1,1-dioxothiazetidin-2-yl)butanenitrile?
4-(1,1-dioxothiazetidin-2-yl)butanenitrile has a molecular weight of 174.22 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazetidin-2-yl)butanenitrile is sourced from PubChem (CID 131114548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).