6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile

C11H9NS2 — CID 11401726

IUPAC6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)SCCS1
InChIInChI=1S/C11H9NS2/c12-8-10-11(14-7-6-13-10)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyASLVZGNRHKZGRB-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.36
Rot. Bonds1

About 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile

6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile (PubChem CID 11401726) has the molecular formula C11H9NS2 and a molecular weight of 219.33 g/mol. Its IUPAC name is 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile.

Molecular Properties

Compound Name6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile
PubChem CID11401726
Molecular FormulaC11H9NS2
Molecular Weight219.33 g/mol
Exact Mass219.02
IUPAC Name6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile
SMILESN#CC1=C(c2ccccc2)SCCS1
InChIInChI=1S/C11H9NS2/c12-8-10-11(14-7-6-13-10)9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKeyASLVZGNRHKZGRB-UHFFFAOYSA-N
XLogP3.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile?
The IUPAC name of 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile (CID 11401726) is 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile.
What is the SMILES notation for 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile?
The canonical SMILES for 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile is N#CC1=C(c2ccccc2)SCCS1.
What is the InChIKey of 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile?
The InChIKey is ASLVZGNRHKZGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NS2/c12-8-10-11(14-7-6-13-10)9-4-2-1-3-5-9/h1-5H,6-7H2.
What are the key properties of 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile?
6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile has a molecular weight of 219.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2,3-dihydro-1,4-dithiine-5-carbonitrile is sourced from PubChem (CID 11401726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).