2-(furan-2-yl)-2-sulfanylacetonitrile

C6H5NOS — CID 13409144

IUPAC2-(furan-2-yl)-2-sulfanylacetonitrile
SMILESN#CC(S)c1ccco1
InChIInChI=1S/C6H5NOS/c7-4-6(9)5-2-1-3-8-5/h1-3,6,9H
InChIKeyMNULANZCZZLZBH-UHFFFAOYSA-N
MW139.18 g/mol
LogP1.77
Rot. Bonds1

About 2-(furan-2-yl)-2-sulfanylacetonitrile

2-(furan-2-yl)-2-sulfanylacetonitrile (PubChem CID 13409144) has the molecular formula C6H5NOS and a molecular weight of 139.18 g/mol. Its IUPAC name is 2-(furan-2-yl)-2-sulfanylacetonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-2-sulfanylacetonitrile
PubChem CID13409144
Molecular FormulaC6H5NOS
Molecular Weight139.18 g/mol
Exact Mass139.01
IUPAC Name2-(furan-2-yl)-2-sulfanylacetonitrile
SMILESN#CC(S)c1ccco1
InChIInChI=1S/C6H5NOS/c7-4-6(9)5-2-1-3-8-5/h1-3,6,9H
InChIKeyMNULANZCZZLZBH-UHFFFAOYSA-N
XLogP1.77
TPSA36.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.18
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(furan-2-yl)-2-(iodoamino)acetonitrile
CID 146552435
(2R)-2-[4-[(R)-cyano(furan-2-yl)methyl]piperazin-1-yl]-2-(furan-2-yl)acetonitrile
CID 685825
2-(furan-2-yl)pentanenitrile
CID 165359033
1-(furan-2-yl)ethane-1,2-dithiol
CID 123681652
1-(furan-2-yl)propane-1-thiol
CID 62631809
(2R)-2-(benzhydrylamino)-2-(furan-2-yl)acetonitrile
CID 11818553
1,4-bis(furan-2-yl)but-2-yne-1,4-diol
CID 565624
2-(furan-2-yl)-2-(3-methylbutylamino)acetonitrile
CID 55263890
(1R,2R)-1,2-bis(furan-2-yl)ethane-1,2-diamine;hydrochloride
CID 156789139
N-[cyano(furan-2-yl)methyl]-2,2-dimethylpropanamide
CID 13075793
1,3-bis(furan-2-yl)propane-1,2,3-triol
CID 70525722
N-[cyano(furan-2-yl)methyl]-N,2,2-trimethylpropanamide
CID 82114356

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-2-sulfanylacetonitrile?
The IUPAC name of 2-(furan-2-yl)-2-sulfanylacetonitrile (CID 13409144) is 2-(furan-2-yl)-2-sulfanylacetonitrile.
What is the SMILES notation for 2-(furan-2-yl)-2-sulfanylacetonitrile?
The canonical SMILES for 2-(furan-2-yl)-2-sulfanylacetonitrile is N#CC(S)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)-2-sulfanylacetonitrile?
The InChIKey is MNULANZCZZLZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NOS/c7-4-6(9)5-2-1-3-8-5/h1-3,6,9H.
What are the key properties of 2-(furan-2-yl)-2-sulfanylacetonitrile?
2-(furan-2-yl)-2-sulfanylacetonitrile has a molecular weight of 139.18 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-2-sulfanylacetonitrile is sourced from PubChem (CID 13409144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).