4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile

C21H25F2NOS — CID 122500672

IUPAC4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile
SMILESCCOCC1CCC(C2CC=C(c3cc(F)c(C#N)c(F)c3)CC2)SC1
InChIInChI=1S/C21H25F2NOS/c1-2-25-12-14-3-8-21(26-13-14)16-6-4-15(5-7-16)17-9-19(22)18(11-24)20(23)10-17/h4,9-10,14,16,21H,2-3,5-8,12-13H2,1H3
InChIKeyDBJHYVLOOXCIKS-UHFFFAOYSA-N
MW377.50 g/mol
LogP5.57
Rot. Bonds5

About 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile

4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile (PubChem CID 122500672) has the molecular formula C21H25F2NOS and a molecular weight of 377.50 g/mol. Its IUPAC name is 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile
PubChem CID122500672
Molecular FormulaC21H25F2NOS
Molecular Weight377.50 g/mol
Exact Mass377.16
IUPAC Name4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile
SMILESCCOCC1CCC(C2CC=C(c3cc(F)c(C#N)c(F)c3)CC2)SC1
InChIInChI=1S/C21H25F2NOS/c1-2-25-12-14-3-8-21(26-13-14)16-6-4-15(5-7-16)17-9-19(22)18(11-24)20(23)10-17/h4,9-10,14,16,21H,2-3,5-8,12-13H2,1H3
InChIKeyDBJHYVLOOXCIKS-UHFFFAOYSA-N
XLogP5.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.50
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile?
The IUPAC name of 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile (CID 122500672) is 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile?
The canonical SMILES for 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile is CCOCC1CCC(C2CC=C(c3cc(F)c(C#N)c(F)c3)CC2)SC1.
What is the InChIKey of 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile?
The InChIKey is DBJHYVLOOXCIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NOS/c1-2-25-12-14-3-8-21(26-13-14)16-6-4-15(5-7-16)17-9-19(22)18(11-24)20(23)10-17/h4,9-10,14,16,21H,2-3,5-8,12-13H2,1H3.
What are the key properties of 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile?
4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile has a molecular weight of 377.50 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(ethoxymethyl)thian-2-yl]cyclohexen-1-yl]-2,6-difluorobenzonitrile is sourced from PubChem (CID 122500672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).