2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride

C15H18ClNOS — CID 170791314

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride
SMILESCSc1ccc(C(=O)Cl)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C15H18ClNOS/c1-19-11-2-3-12(14(16)18)13(10-11)17-8-6-15(4-5-15)7-9-17/h2-3,10H,4-9H2,1H3
InChIKeyCZGBIOJNOPMMNE-UHFFFAOYSA-N
MW295.83 g/mol
LogP4.17
Rot. Bonds3

About 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride

2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride (PubChem CID 170791314) has the molecular formula C15H18ClNOS and a molecular weight of 295.83 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride
PubChem CID170791314
Molecular FormulaC15H18ClNOS
Molecular Weight295.83 g/mol
Exact Mass295.08
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride
SMILESCSc1ccc(C(=O)Cl)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C15H18ClNOS/c1-19-11-2-3-12(14(16)18)13(10-11)17-8-6-15(4-5-15)7-9-17/h2-3,10H,4-9H2,1H3
InChIKeyCZGBIOJNOPMMNE-UHFFFAOYSA-N
XLogP4.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.83
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride (CID 170791314) is 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride is CSc1ccc(C(=O)Cl)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride?
The InChIKey is CZGBIOJNOPMMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS/c1-19-11-2-3-12(14(16)18)13(10-11)17-8-6-15(4-5-15)7-9-17/h2-3,10H,4-9H2,1H3.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride?
2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride has a molecular weight of 295.83 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-4-methylsulfanylbenzoyl chloride is sourced from PubChem (CID 170791314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).