2-(3-methyldiazirin-3-yl)ethyl methanesulfonate

C5H10N2O3S — CID 11148054

IUPAC2-(3-methyldiazirin-3-yl)ethyl methanesulfonate
SMILESCC1(CCOS(C)(=O)=O)N=N1
InChIInChI=1S/C5H10N2O3S/c1-5(6-7-5)3-4-10-11(2,8)9/h3-4H2,1-2H3
InChIKeyPBLXHJKHRYSUOZ-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.53
Rot. Bonds4

About 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate

2-(3-methyldiazirin-3-yl)ethyl methanesulfonate (PubChem CID 11148054) has the molecular formula C5H10N2O3S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(3-methyldiazirin-3-yl)ethyl methanesulfonate
PubChem CID11148054
Molecular FormulaC5H10N2O3S
Molecular Weight178.21 g/mol
Exact Mass178.04
IUPAC Name2-(3-methyldiazirin-3-yl)ethyl methanesulfonate
SMILESCC1(CCOS(C)(=O)=O)N=N1
InChIInChI=1S/C5H10N2O3S/c1-5(6-7-5)3-4-10-11(2,8)9/h3-4H2,1-2H3
InChIKeyPBLXHJKHRYSUOZ-UHFFFAOYSA-N
XLogP0.53
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate (CID 11148054) is 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate is CC1(CCOS(C)(=O)=O)N=N1.
What is the InChIKey of 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate?
The InChIKey is PBLXHJKHRYSUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O3S/c1-5(6-7-5)3-4-10-11(2,8)9/h3-4H2,1-2H3.
What are the key properties of 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate?
2-(3-methyldiazirin-3-yl)ethyl methanesulfonate has a molecular weight of 178.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyldiazirin-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 11148054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).