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

C7H9NO2S — CID 77013068

IUPAC2-(1,1-dioxothian-3-ylidene)acetonitrile
SMILESN#CC=C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H9NO2S/c8-4-3-7-2-1-5-11(9,10)6-7/h3H,1-2,5-6H2
InChIKeyXQPJIYBYWHPFOW-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.64
Rot. Bonds

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

2-(1,1-dioxothian-3-ylidene)acetonitrile (PubChem CID 77013068) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-ylidene)acetonitrile.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-ylidene)acetonitrile
PubChem CID77013068
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-(1,1-dioxothian-3-ylidene)acetonitrile
SMILESN#CC=C1CCCS(=O)(=O)C1
InChIInChI=1S/C7H9NO2S/c8-4-3-7-2-1-5-11(9,10)6-7/h3H,1-2,5-6H2
InChIKeyXQPJIYBYWHPFOW-UHFFFAOYSA-N
XLogP0.64
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.64
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-3,6-dihydro-2H-1lambda6-thiopyran-4-carbonitrile
CID 167721352
Tetrahydro-2H-thiopyran-4-ylidenemalononitrile, 5,5-dioxide
CID 568973
(2E)-2-(1-oxothian-2-ylidene)acetonitrile
CID 101271746
2-(1,1-dioxidodihydro-2H-thiopyran-4(3H)-ylidene)acetonitrile
CID 61701161
2-(1,1-Dihydroxythian-4-ylidene)acetonitrile
CID 90331108
2-(1,1-Dioxo-2,3-dihydrothiopyran-4-ylidene)acetonitrile
CID 140261946
2-(3-Ethylsulfonylcyclobutylidene)acetonitrile
CID 146601269
(Z)-3-methyl-5-methylsulfonylpent-2-enenitrile
CID 155700343
(2E)-2-(1,1-dioxothiolan-3-ylidene)acetonitrile
CID 63166083
(2E)-2-(2-methylsulfonylcyclopentylidene)acetonitrile
CID 65050057
2-(1,1-Dioxothiolan-3-ylidene)acetonitrile
CID 76986852
2-(2-Methylsulfonylcyclopentylidene)acetonitrile
CID 77058485

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-ylidene)acetonitrile?
The IUPAC name of 2-(1,1-dioxothian-3-ylidene)acetonitrile (CID 77013068) is 2-(1,1-dioxothian-3-ylidene)acetonitrile.
What is the SMILES notation for 2-(1,1-dioxothian-3-ylidene)acetonitrile?
The canonical SMILES for 2-(1,1-dioxothian-3-ylidene)acetonitrile is N#CC=C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-ylidene)acetonitrile?
The InChIKey is XQPJIYBYWHPFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c8-4-3-7-2-1-5-11(9,10)6-7/h3H,1-2,5-6H2.
What are the key properties of 2-(1,1-dioxothian-3-ylidene)acetonitrile?
2-(1,1-dioxothian-3-ylidene)acetonitrile has a molecular weight of 171.22 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-ylidene)acetonitrile is sourced from PubChem (CID 77013068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).