2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane

C10H18N2O5S2 — CID 64562893

IUPAC2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H18N2O5S2/c1-18(14,15)7-8-19(16,17)12-6-4-2-3-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyXLMAMQUDWNAXSW-UHFFFAOYSA-N
MW310.40 g/mol
LogP-0.10
Rot. Bonds5

About 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane

2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane (PubChem CID 64562893) has the molecular formula C10H18N2O5S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane.

Molecular Properties

Compound Name2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
PubChem CID64562893
Molecular FormulaC10H18N2O5S2
Molecular Weight310.40 g/mol
Exact Mass310.07
IUPAC Name2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane
SMILESCS(=O)(=O)CCS(=O)(=O)N1CCCCCC1N=C=O
InChIInChI=1S/C10H18N2O5S2/c1-18(14,15)7-8-19(16,17)12-6-4-2-3-5-10(12)11-9-13/h10H,2-8H2,1H3
InChIKeyXLMAMQUDWNAXSW-UHFFFAOYSA-N
XLogP-0.10
TPSA100.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane?
The IUPAC name of 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane (CID 64562893) is 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane.
What is the SMILES notation for 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane?
The canonical SMILES for 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane is CS(=O)(=O)CCS(=O)(=O)N1CCCCCC1N=C=O.
What is the InChIKey of 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane?
The InChIKey is XLMAMQUDWNAXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S2/c1-18(14,15)7-8-19(16,17)12-6-4-2-3-5-10(12)11-9-13/h10H,2-8H2,1H3.
What are the key properties of 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane?
2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane has a molecular weight of 310.40 g/mol, XLogP of -0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-1-(2-methylsulfonylethylsulfonyl)azepane is sourced from PubChem (CID 64562893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).