3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile

C16H17F2NOS — CID 90791706

IUPAC3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H17F2NOS/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-8,11H2
InChIKeyJYUZAJBMGFBADP-UHFFFAOYSA-N
MW309.38 g/mol
LogP4.70
Rot. Bonds5

About 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile

3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile (PubChem CID 90791706) has the molecular formula C16H17F2NOS and a molecular weight of 309.38 g/mol. Its IUPAC name is 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile
PubChem CID90791706
Molecular FormulaC16H17F2NOS
Molecular Weight309.38 g/mol
Exact Mass309.10
IUPAC Name3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1
InChIInChI=1S/C16H17F2NOS/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-8,11H2
InChIKeyJYUZAJBMGFBADP-UHFFFAOYSA-N
XLogP4.70
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile (CID 90791706) is 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile is N#CCC(=O)c1cccc(SCC2CCC(F)(F)CC2)c1.
What is the InChIKey of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile?
The InChIKey is JYUZAJBMGFBADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NOS/c17-16(18)7-4-12(5-8-16)11-21-14-3-1-2-13(10-14)15(20)6-9-19/h1-3,10,12H,4-8,11H2.
What are the key properties of 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile?
3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile has a molecular weight of 309.38 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4,4-difluorocyclohexyl)methylsulfanyl]phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 90791706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).