6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile

C12H10BrNS2 — CID 167111714

IUPAC6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile
SMILESN#Cc1cc2c(cc1Br)CCC21SCCS1
InChIInChI=1S/C12H10BrNS2/c13-11-6-8-1-2-12(15-3-4-16-12)10(8)5-9(11)7-14/h5-6H,1-4H2
InChIKeyOKQYXPSBLVFDSN-UHFFFAOYSA-N
MW312.26 g/mol
LogP3.90
Rot. Bonds

About 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile

6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile (PubChem CID 167111714) has the molecular formula C12H10BrNS2 and a molecular weight of 312.26 g/mol. Its IUPAC name is 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile.

Molecular Properties

Compound Name6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile
PubChem CID167111714
Molecular FormulaC12H10BrNS2
Molecular Weight312.26 g/mol
Exact Mass310.94
IUPAC Name6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile
SMILESN#Cc1cc2c(cc1Br)CCC21SCCS1
InChIInChI=1S/C12H10BrNS2/c13-11-6-8-1-2-12(15-3-4-16-12)10(8)5-9(11)7-14/h5-6H,1-4H2
InChIKeyOKQYXPSBLVFDSN-UHFFFAOYSA-N
XLogP3.90
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile?
The IUPAC name of 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile (CID 167111714) is 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile.
What is the SMILES notation for 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile?
The canonical SMILES for 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile is N#Cc1cc2c(cc1Br)CCC21SCCS1.
What is the InChIKey of 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile?
The InChIKey is OKQYXPSBLVFDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNS2/c13-11-6-8-1-2-12(15-3-4-16-12)10(8)5-9(11)7-14/h5-6H,1-4H2.
What are the key properties of 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile?
6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile has a molecular weight of 312.26 g/mol, XLogP of 3.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1,2-dihydroindene-3,2'-1,3-dithiolane]-5-carbonitrile is sourced from PubChem (CID 167111714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).