4-sulfanylfuran-2,3,5-tricarbonitrile

C7HN3OS — CID 139909766

IUPAC4-sulfanylfuran-2,3,5-tricarbonitrile
SMILESN#Cc1oc(C#N)c(C#N)c1S
InChIInChI=1S/C7HN3OS/c8-1-4-5(2-9)11-6(3-10)7(4)12/h12H
InChIKeyCQBSRLRLDUEOPO-UHFFFAOYSA-N
MW175.17 g/mol
LogP1.18
Rot. Bonds

About 4-sulfanylfuran-2,3,5-tricarbonitrile

4-sulfanylfuran-2,3,5-tricarbonitrile (PubChem CID 139909766) has the molecular formula C7HN3OS and a molecular weight of 175.17 g/mol. Its IUPAC name is 4-sulfanylfuran-2,3,5-tricarbonitrile.

Molecular Properties

Compound Name4-sulfanylfuran-2,3,5-tricarbonitrile
PubChem CID139909766
Molecular FormulaC7HN3OS
Molecular Weight175.17 g/mol
Exact Mass174.98
IUPAC Name4-sulfanylfuran-2,3,5-tricarbonitrile
SMILESN#Cc1oc(C#N)c(C#N)c1S
InChIInChI=1S/C7HN3OS/c8-1-4-5(2-9)11-6(3-10)7(4)12/h12H
InChIKeyCQBSRLRLDUEOPO-UHFFFAOYSA-N
XLogP1.18
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-4,6-bis(sulfanyl)benzene-1,3-dicarbonitrile
CID 100937327
3-bromo-6-methyl-2-sulfanylbenzonitrile
CID 171009713
2-amino-6-sulfanylbenzonitrile
CID 91873913
3-fluoro-2-sulfanylbenzonitrile
CID 23160292
2,4-dioxo-6-sulfanyl-1H-pyrimidine-5-carbonitrile
CID 87113714
2,5-dibromothiophene-3,4-dicarbonitrile
CID 59523037
3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
CID 176917652
5-sulfanylfuran-2-carbonitrile
CID 21404888
5-(2,4-dimethoxyphenyl)furan-2,3,4-tricarbonitrile
CID 102500191
3-amino-7-fluoro-1-benzofuran-2-carbonitrile
CID 83816610
6-chloro-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130870492
3-fluoro-6-methyl-2-sulfanylbenzonitrile
CID 148733726

Frequently Asked Questions

What is the IUPAC name of 4-sulfanylfuran-2,3,5-tricarbonitrile?
The IUPAC name of 4-sulfanylfuran-2,3,5-tricarbonitrile (CID 139909766) is 4-sulfanylfuran-2,3,5-tricarbonitrile.
What is the SMILES notation for 4-sulfanylfuran-2,3,5-tricarbonitrile?
The canonical SMILES for 4-sulfanylfuran-2,3,5-tricarbonitrile is N#Cc1oc(C#N)c(C#N)c1S.
What is the InChIKey of 4-sulfanylfuran-2,3,5-tricarbonitrile?
The InChIKey is CQBSRLRLDUEOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HN3OS/c8-1-4-5(2-9)11-6(3-10)7(4)12/h12H.
What are the key properties of 4-sulfanylfuran-2,3,5-tricarbonitrile?
4-sulfanylfuran-2,3,5-tricarbonitrile has a molecular weight of 175.17 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfanylfuran-2,3,5-tricarbonitrile is sourced from PubChem (CID 139909766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).