ethanamine;propyl methanesulfonate

C6H17NO3S — CID 91463182

IUPACethanamine;propyl methanesulfonate
SMILESCCCOS(C)(=O)=O.CCN
InChIInChI=1S/C4H10O3S.C2H7N/c1-3-4-7-8(2,5)6;1-2-3/h3-4H2,1-2H3;2-3H2,1H3
InChIKeyUKYIOODBRXZUAX-UHFFFAOYSA-N
MW183.27 g/mol
LogP0.34
Rot. Bonds3

About ethanamine;propyl methanesulfonate

ethanamine;propyl methanesulfonate (PubChem CID 91463182) has the molecular formula C6H17NO3S and a molecular weight of 183.27 g/mol. Its IUPAC name is ethanamine;propyl methanesulfonate.

Molecular Properties

Compound Nameethanamine;propyl methanesulfonate
PubChem CID91463182
Molecular FormulaC6H17NO3S
Molecular Weight183.27 g/mol
Exact Mass183.09
IUPAC Nameethanamine;propyl methanesulfonate
SMILESCCCOS(C)(=O)=O.CCN
InChIInChI=1S/C4H10O3S.C2H7N/c1-3-4-7-8(2,5)6;1-2-3/h3-4H2,1-2H3;2-3H2,1H3
InChIKeyUKYIOODBRXZUAX-UHFFFAOYSA-N
XLogP0.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methane;pentyl methanesulfonate
CID 158804088
propyl 2-aminoethanesulfonate
CID 54028272
chromium;4-methylsulfonyloxybutyl methanesulfonate
CID 174784786
methanamine;propyl hydrogen sulfate
CID 174898654
butane;methyl methanesulfonate
CID 174496202
1-ethoxysulfonylsulfonyloxypropane
CID 90767531
3,3-difluoropropyl methanesulfonate
CID 150016360
2-fluoroethyl propyl sulfate
CID 166171774
azane;N,N-dimethylmethanamine;octadecyl methanesulfonate
CID 174627286
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
ethyl methanesulfonate;hydrofluoride
CID 174826290
2-(ethylamino)ethyl methanesulfonate
CID 89142204

Frequently Asked Questions

What is the IUPAC name of ethanamine;propyl methanesulfonate?
The IUPAC name of ethanamine;propyl methanesulfonate (CID 91463182) is ethanamine;propyl methanesulfonate.
What is the SMILES notation for ethanamine;propyl methanesulfonate?
The canonical SMILES for ethanamine;propyl methanesulfonate is CCCOS(C)(=O)=O.CCN.
What is the InChIKey of ethanamine;propyl methanesulfonate?
The InChIKey is UKYIOODBRXZUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S.C2H7N/c1-3-4-7-8(2,5)6;1-2-3/h3-4H2,1-2H3;2-3H2,1H3.
What are the key properties of ethanamine;propyl methanesulfonate?
ethanamine;propyl methanesulfonate has a molecular weight of 183.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanamine;propyl methanesulfonate is sourced from PubChem (CID 91463182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).