4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile

C10H5NOS2 — CID 130870629

IUPAC4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(S)c(C=O)c12
InChIInChI=1S/C10H5NOS2/c11-3-6-5-14-9-2-1-8(13)7(4-12)10(6)9/h1-2,4-5,13H
InChIKeyCFLPNNPHIJZEKP-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.87
Rot. Bonds1

About 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile

4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile (PubChem CID 130870629) has the molecular formula C10H5NOS2 and a molecular weight of 219.29 g/mol. Its IUPAC name is 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
PubChem CID130870629
Molecular FormulaC10H5NOS2
Molecular Weight219.29 g/mol
Exact Mass218.98
IUPAC Name4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile
SMILESN#Cc1csc2ccc(S)c(C=O)c12
InChIInChI=1S/C10H5NOS2/c11-3-6-5-14-9-2-1-8(13)7(4-12)10(6)9/h1-2,4-5,13H
InChIKeyCFLPNNPHIJZEKP-UHFFFAOYSA-N
XLogP2.87
TPSA40.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-sulfanyl-1-benzothiophene-3,5-dicarbonitrile
CID 130817031
4-chloro-3-formyl-1-benzothiophene-5-carbonitrile
CID 131080556
4-amino-5-methyl-1-benzothiophene-3-carbonitrile
CID 130803327
4-amino-5-sulfanyl-1-benzothiophene-3-carbaldehyde
CID 130985281
7-methyl-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805969
5-bromo-4-chloro-1-benzothiophene-3-carbonitrile
CID 130820869
5-chloro-4-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130792722
3-(chloromethyl)-4-sulfanyl-1-benzothiophene-5-carbonitrile
CID 130987967
2,6-bis(sulfanyl)benzaldehyde
CID 151971479
6-methoxy-4-sulfanyl-1-benzothiophene-3-carbonitrile
CID 130805655
5-bromo-4-ethyl-1-benzothiophene-3-carbonitrile
CID 130788679
4-bromo-5-(chloromethyl)-1-benzothiophene-3-carbonitrile
CID 130971923

Frequently Asked Questions

What is the IUPAC name of 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile?
The IUPAC name of 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile (CID 130870629) is 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile is N#Cc1csc2ccc(S)c(C=O)c12.
What is the InChIKey of 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile?
The InChIKey is CFLPNNPHIJZEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5NOS2/c11-3-6-5-14-9-2-1-8(13)7(4-12)10(6)9/h1-2,4-5,13H.
What are the key properties of 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile?
4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile has a molecular weight of 219.29 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-5-sulfanyl-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 130870629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).