[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate

C10H15NO5S2 — CID 146441962

IUPAC[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(S(=O)(=O)CC2(C#N)CC2)CC1
InChIInChI=1S/C10H15NO5S2/c1-17(12,13)16-7-10(4-5-10)18(14,15)8-9(6-11)2-3-9/h2-5,7-8H2,1H3
InChIKeyHRYJIUTWLWEAGV-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.21
Rot. Bonds6

About [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate

[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate (PubChem CID 146441962) has the molecular formula C10H15NO5S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate
PubChem CID146441962
Molecular FormulaC10H15NO5S2
Molecular Weight293.37 g/mol
Exact Mass293.04
IUPAC Name[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate
SMILESCS(=O)(=O)OCC1(S(=O)(=O)CC2(C#N)CC2)CC1
InChIInChI=1S/C10H15NO5S2/c1-17(12,13)16-7-10(4-5-10)18(14,15)8-9(6-11)2-3-9/h2-5,7-8H2,1H3
InChIKeyHRYJIUTWLWEAGV-UHFFFAOYSA-N
XLogP0.21
TPSA101.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate?
The IUPAC name of [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate (CID 146441962) is [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate.
What is the SMILES notation for [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate?
The canonical SMILES for [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate is CS(=O)(=O)OCC1(S(=O)(=O)CC2(C#N)CC2)CC1.
What is the InChIKey of [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate?
The InChIKey is HRYJIUTWLWEAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5S2/c1-17(12,13)16-7-10(4-5-10)18(14,15)8-9(6-11)2-3-9/h2-5,7-8H2,1H3.
What are the key properties of [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate?
[1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate has a molecular weight of 293.37 g/mol, XLogP of 0.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclopropyl)methylsulfonyl]cyclopropyl]methyl methanesulfonate is sourced from PubChem (CID 146441962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).