6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C18H21NO3S2 — CID 119174763

IUPAC6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccc(C3SCCS3)cc1)CC2
InChIInChI=1S/C18H21NO3S2/c20-15(12-1-3-13(4-2-12)17-23-9-10-24-17)19-7-5-18(6-8-19)11-14(18)16(21)22/h1-4,14,17H,5-11H2,(H,21,22)
InChIKeyZPMDKXVRYGXXPQ-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.49
Rot. Bonds3

About 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174763) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174763
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Name6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCN(C(=O)c1ccc(C3SCCS3)cc1)CC2
InChIInChI=1S/C18H21NO3S2/c20-15(12-1-3-13(4-2-12)17-23-9-10-24-17)19-7-5-18(6-8-19)11-14(18)16(21)22/h1-4,14,17H,5-11H2,(H,21,22)
InChIKeyZPMDKXVRYGXXPQ-UHFFFAOYSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174763) is 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCN(C(=O)c1ccc(C3SCCS3)cc1)CC2.
What is the InChIKey of 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is ZPMDKXVRYGXXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c20-15(12-1-3-13(4-2-12)17-23-9-10-24-17)19-7-5-18(6-8-19)11-14(18)16(21)22/h1-4,14,17H,5-11H2,(H,21,22).
What are the key properties of 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 363.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3-dithiolan-2-yl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).