1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile

C11H15NOS2 — CID 10610148

IUPAC1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile
SMILESN#CC1(C2SCCCS2)CCCC(=O)C1
InChIInChI=1S/C11H15NOS2/c12-8-11(4-1-3-9(13)7-11)10-14-5-2-6-15-10/h10H,1-7H2
InChIKeyZYRUOTAIGGYYKU-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.84
Rot. Bonds1

About 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile

1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile (PubChem CID 10610148) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile
PubChem CID10610148
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile
SMILESN#CC1(C2SCCCS2)CCCC(=O)C1
InChIInChI=1S/C11H15NOS2/c12-8-11(4-1-3-9(13)7-11)10-14-5-2-6-15-10/h10H,1-7H2
InChIKeyZYRUOTAIGGYYKU-UHFFFAOYSA-N
XLogP2.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile (CID 10610148) is 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile is N#CC1(C2SCCCS2)CCCC(=O)C1.
What is the InChIKey of 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile?
The InChIKey is ZYRUOTAIGGYYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c12-8-11(4-1-3-9(13)7-11)10-14-5-2-6-15-10/h10H,1-7H2.
What are the key properties of 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile?
1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile has a molecular weight of 241.38 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)-3-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 10610148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).