2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide

C16H20BrNO3S — CID 146397643

IUPAC2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide
SMILESNC(=O)c1cc(SCC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C16H20BrNO3S/c17-14-2-1-12(9-13(14)15(18)19)22-10-11-3-5-16(6-4-11)20-7-8-21-16/h1-2,9,11H,3-8,10H2,(H2,18,19)
InChIKeyCKUQHFCYWGQBDQ-UHFFFAOYSA-N
MW386.31 g/mol
LogP3.57
Rot. Bonds4

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

2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide (PubChem CID 146397643) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound Name2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide
PubChem CID146397643
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide
SMILESNC(=O)c1cc(SCC2CCC3(CC2)OCCO3)ccc1Br
InChIInChI=1S/C16H20BrNO3S/c17-14-2-1-12(9-13(14)15(18)19)22-10-11-3-5-16(6-4-11)20-7-8-21-16/h1-2,9,11H,3-8,10H2,(H2,18,19)
InChIKeyCKUQHFCYWGQBDQ-UHFFFAOYSA-N
XLogP3.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Bromo-5-[[4-(2-hydroxyethoxy)-4-methylcyclohexyl]methylsulfanyl]benzamide
CID 163795722

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide?
The IUPAC name of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide (CID 146397643) is 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide.
What is the SMILES notation for 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide?
The canonical SMILES for 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide is NC(=O)c1cc(SCC2CCC3(CC2)OCCO3)ccc1Br.
What is the InChIKey of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide?
The InChIKey is CKUQHFCYWGQBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3S/c17-14-2-1-12(9-13(14)15(18)19)22-10-11-3-5-16(6-4-11)20-7-8-21-16/h1-2,9,11H,3-8,10H2,(H2,18,19).
What are the key properties of 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide?
2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide has a molecular weight of 386.31 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 146397643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).