2-(1,1-dioxothiolan-3-ylidene)acetonitrile

C6H7NO2S — CID 76986852

IUPAC2-(1,1-dioxothiolan-3-ylidene)acetonitrile
SMILESN#CC=C1CCS(=O)(=O)C1
InChIInChI=1S/C6H7NO2S/c7-3-1-6-2-4-10(8,9)5-6/h1H,2,4-5H2
InChIKeyCIWNDVNSQVDFMQ-UHFFFAOYSA-N
MW157.19 g/mol
LogP0.25
Rot. Bonds

About 2-(1,1-dioxothiolan-3-ylidene)acetonitrile

2-(1,1-dioxothiolan-3-ylidene)acetonitrile (PubChem CID 76986852) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-ylidene)acetonitrile
PubChem CID76986852
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Name2-(1,1-dioxothiolan-3-ylidene)acetonitrile
SMILESN#CC=C1CCS(=O)(=O)C1
InChIInChI=1S/C6H7NO2S/c7-3-1-6-2-4-10(8,9)5-6/h1H,2,4-5H2
InChIKeyCIWNDVNSQVDFMQ-UHFFFAOYSA-N
XLogP0.25
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-Dioxo-2,5-dihydro-1lambda6-thiophene-3-carbonitrile
CID 14737889
1,1-dioxo-3,6-dihydro-2H-1lambda6-thiopyran-4-carbonitrile
CID 167721352
2-(1,1-Dioxo-2,5-dihydrothiophen-3-yl)acetonitrile
CID 22946718
2-(1,1-dioxidodihydro-2H-thiopyran-4(3H)-ylidene)acetonitrile
CID 61701161
2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile
CID 154116464
(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
CID 155700343
(2E)-2-(1,1-dioxothiolan-3-ylidene)acetonitrile
CID 63166083
2-(1,1-Dioxothian-3-ylidene)acetonitrile
CID 77013068
2-(1,1-Dioxothiolan-3-ylidene)propanedinitrile
CID 130557459
(2Z)-2-(2-methyl-1,1-dioxothiolan-3-ylidene)acetonitrile
CID 133686436

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-ylidene)acetonitrile?
The IUPAC name of 2-(1,1-dioxothiolan-3-ylidene)acetonitrile (CID 76986852) is 2-(1,1-dioxothiolan-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-ylidene)acetonitrile?
The canonical SMILES for 2-(1,1-dioxothiolan-3-ylidene)acetonitrile is N#CC=C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-ylidene)acetonitrile?
The InChIKey is CIWNDVNSQVDFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c7-3-1-6-2-4-10(8,9)5-6/h1H,2,4-5H2.
What are the key properties of 2-(1,1-dioxothiolan-3-ylidene)acetonitrile?
2-(1,1-dioxothiolan-3-ylidene)acetonitrile has a molecular weight of 157.19 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-ylidene)acetonitrile is sourced from PubChem (CID 76986852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).