2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

C15H25NO3S2 — CID 13267664

IUPAC2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(CS)C(=O)N1C(C(=O)O)C(C)(C)SC12CCCCC2
InChIInChI=1S/C15H25NO3S2/c1-10(9-20)12(17)16-11(13(18)19)14(2,3)21-15(16)7-5-4-6-8-15/h10-11,20H,4-9H2,1-3H3,(H,18,19)
InChIKeyRTGBJCVOXGZXHS-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.02
Rot. Bonds3

About 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid

2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 13267664) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID13267664
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC Name2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(CS)C(=O)N1C(C(=O)O)C(C)(C)SC12CCCCC2
InChIInChI=1S/C15H25NO3S2/c1-10(9-20)12(17)16-11(13(18)19)14(2,3)21-15(16)7-5-4-6-8-15/h10-11,20H,4-9H2,1-3H3,(H,18,19)
InChIKeyRTGBJCVOXGZXHS-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid (CID 13267664) is 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is CC(CS)C(=O)N1C(C(=O)O)C(C)(C)SC12CCCCC2.
What is the InChIKey of 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RTGBJCVOXGZXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-10(9-20)12(17)16-11(13(18)19)14(2,3)21-15(16)7-5-4-6-8-15/h10-11,20H,4-9H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid?
2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 331.50 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-methyl-3-sulfanylpropanoyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 13267664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).