2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile

C10H9NO3S3 — CID 2820066

IUPAC2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile
SMILESN#CC(=C1SCCS1)S(=O)(=O)Cc1ccco1
InChIInChI=1S/C10H9NO3S3/c11-6-9(10-15-4-5-16-10)17(12,13)7-8-2-1-3-14-8/h1-3H,4-5,7H2
InChIKeyAOIPQENKKGNNNQ-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.37
Rot. Bonds3

About 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile

2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile (PubChem CID 2820066) has the molecular formula C10H9NO3S3 and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile
PubChem CID2820066
Molecular FormulaC10H9NO3S3
Molecular Weight287.39 g/mol
Exact Mass286.97
IUPAC Name2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile
SMILESN#CC(=C1SCCS1)S(=O)(=O)Cc1ccco1
InChIInChI=1S/C10H9NO3S3/c11-6-9(10-15-4-5-16-10)17(12,13)7-8-2-1-3-14-8/h1-3H,4-5,7H2
InChIKeyAOIPQENKKGNNNQ-UHFFFAOYSA-N
XLogP2.37
TPSA71.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile?
The IUPAC name of 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile (CID 2820066) is 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile?
The canonical SMILES for 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile is N#CC(=C1SCCS1)S(=O)(=O)Cc1ccco1.
What is the InChIKey of 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile?
The InChIKey is AOIPQENKKGNNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S3/c11-6-9(10-15-4-5-16-10)17(12,13)7-8-2-1-3-14-8/h1-3H,4-5,7H2.
What are the key properties of 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile?
2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile has a molecular weight of 287.39 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dithiolan-2-ylidene)-2-(furan-2-ylmethylsulfonyl)acetonitrile is sourced from PubChem (CID 2820066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).