6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde

C7H12N2O3S — CID 152706612

IUPAC6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde
SMILESCS(=O)(=O)N1CC2(CCN2C=O)C1
InChIInChI=1S/C7H12N2O3S/c1-13(11,12)9-4-7(5-9)2-3-8(7)6-10/h6H,2-5H2,1H3
InChIKeyZSRZVYHJLGZULK-UHFFFAOYSA-N
MW204.25 g/mol
LogP-1.14
Rot. Bonds2

About 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde

6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde (PubChem CID 152706612) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde.

Molecular Properties

Compound Name6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde
PubChem CID152706612
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde
SMILESCS(=O)(=O)N1CC2(CCN2C=O)C1
InChIInChI=1S/C7H12N2O3S/c1-13(11,12)9-4-7(5-9)2-3-8(7)6-10/h6H,2-5H2,1H3
InChIKeyZSRZVYHJLGZULK-UHFFFAOYSA-N
XLogP-1.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde?
The IUPAC name of 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde (CID 152706612) is 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde.
What is the SMILES notation for 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde?
The canonical SMILES for 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde is CS(=O)(=O)N1CC2(CCN2C=O)C1.
What is the InChIKey of 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde?
The InChIKey is ZSRZVYHJLGZULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-13(11,12)9-4-7(5-9)2-3-8(7)6-10/h6H,2-5H2,1H3.
What are the key properties of 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde?
6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde has a molecular weight of 204.25 g/mol, XLogP of -1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-1,6-diazaspiro[3.3]heptane-1-carbaldehyde is sourced from PubChem (CID 152706612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).