2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane

C14H12BrNS2 — CID 144672130

IUPAC2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane
SMILESCC.N#CCc1cc2cc3sc(Br)cc3cc2s1
InChIInChI=1S/C12H6BrNS2.C2H6/c13-12-6-8-5-10-7(4-11(8)16-12)3-9(15-10)1-2-14;1-2/h3-6H,1H2;1-2H3
InChIKeyQSPDGDPRZPXRFZ-UHFFFAOYSA-N
MW338.30 g/mol
LogP5.97
Rot. Bonds1

About 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane

2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane (PubChem CID 144672130) has the molecular formula C14H12BrNS2 and a molecular weight of 338.30 g/mol. Its IUPAC name is 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane.

Molecular Properties

Compound Name2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane
PubChem CID144672130
Molecular FormulaC14H12BrNS2
Molecular Weight338.30 g/mol
Exact Mass336.96
IUPAC Name2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane
SMILESCC.N#CCc1cc2cc3sc(Br)cc3cc2s1
InChIInChI=1S/C12H6BrNS2.C2H6/c13-12-6-8-5-10-7(4-11(8)16-12)3-9(15-10)1-2-14;1-2/h3-6H,1H2;1-2H3
InChIKeyQSPDGDPRZPXRFZ-UHFFFAOYSA-N
XLogP5.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.30
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane?
The IUPAC name of 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane (CID 144672130) is 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane.
What is the SMILES notation for 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane?
The canonical SMILES for 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane is CC.N#CCc1cc2cc3sc(Br)cc3cc2s1.
What is the InChIKey of 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane?
The InChIKey is QSPDGDPRZPXRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrNS2.C2H6/c13-12-6-8-5-10-7(4-11(8)16-12)3-9(15-10)1-2-14;1-2/h3-6H,1H2;1-2H3.
What are the key properties of 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane?
2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane has a molecular weight of 338.30 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromothieno[2,3-f][1]benzothiol-6-yl)acetonitrile;ethane is sourced from PubChem (CID 144672130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).