2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile

C16H18BrNO4S — CID 146380779

IUPAC2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile
SMILESN#Cc1cc(S(=O)(=O)CC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C16H18BrNO4S/c17-15-2-1-14(9-13(15)10-18)23(19,20)11-12-3-5-16(6-4-12)21-7-8-22-16/h1-2,9,12H,3-8,11H2
InChIKeyNPCQQENPCPESGO-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.03
Rot. Bonds3

About 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile

2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile (PubChem CID 146380779) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile
PubChem CID146380779
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Name2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile
SMILESN#Cc1cc(S(=O)(=O)CC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C16H18BrNO4S/c17-15-2-1-14(9-13(15)10-18)23(19,20)11-12-3-5-16(6-4-12)21-7-8-22-16/h1-2,9,12H,3-8,11H2
InChIKeyNPCQQENPCPESGO-UHFFFAOYSA-N
XLogP3.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile?
The IUPAC name of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile (CID 146380779) is 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile.
What is the SMILES notation for 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile?
The canonical SMILES for 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile is N#Cc1cc(S(=O)(=O)CC2CCC3(CC2)OCCO3)ccc1Br.
What is the InChIKey of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile?
The InChIKey is NPCQQENPCPESGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c17-15-2-1-14(9-13(15)10-18)23(19,20)11-12-3-5-16(6-4-12)21-7-8-22-16/h1-2,9,12H,3-8,11H2.
What are the key properties of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile?
2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile has a molecular weight of 400.29 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)benzonitrile is sourced from PubChem (CID 146380779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).