4-ethoxy-1-methylsulfonylbutan-2-amine

C7H17NO3S — CID 114997362

IUPAC4-ethoxy-1-methylsulfonylbutan-2-amine
SMILESCCOCCC(N)CS(C)(=O)=O
InChIInChI=1S/C7H17NO3S/c1-3-11-5-4-7(8)6-12(2,9)10/h7H,3-6,8H2,1-2H3
InChIKeySAGBRAGLTCKXRH-UHFFFAOYSA-N
MW195.28 g/mol
LogP-0.22
Rot. Bonds6

About 4-ethoxy-1-methylsulfonylbutan-2-amine

4-ethoxy-1-methylsulfonylbutan-2-amine (PubChem CID 114997362) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 4-ethoxy-1-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name4-ethoxy-1-methylsulfonylbutan-2-amine
PubChem CID114997362
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name4-ethoxy-1-methylsulfonylbutan-2-amine
SMILESCCOCCC(N)CS(C)(=O)=O
InChIInChI=1S/C7H17NO3S/c1-3-11-5-4-7(8)6-12(2,9)10/h7H,3-6,8H2,1-2H3
InChIKeySAGBRAGLTCKXRH-UHFFFAOYSA-N
XLogP-0.22
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-1-methylsulfonylhexan-3-amine
CID 114984300
(2S)-2-amino-4-ethoxybutan-1-ol
CID 55285759
4-ethoxy-1-methoxybutan-2-amine
CID 115601761
1-ethoxy-5-methoxypentan-3-amine
CID 114997131
6-methylsulfonyl-1-propoxyhexan-3-amine
CID 105113081
1-ethoxy-4-(2-methoxyethoxy)butan-2-amine
CID 102927951
1-methylsulfonylhept-6-yn-2-amine
CID 105033839
ethyl (2S)-2-amino-4-ethoxybutanoate
CID 22839428
1-ethoxynonan-4-amine
CID 105129941
1-ethoxy-N-methyl-6-methylsulfonylhexan-3-amine
CID 105113116
1-ethoxy-7,7,7-trifluoroheptan-3-amine
CID 105174475
1-(3-aminoheptadecoxy)heptadecan-3-amine
CID 141308840

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-methylsulfonylbutan-2-amine?
The IUPAC name of 4-ethoxy-1-methylsulfonylbutan-2-amine (CID 114997362) is 4-ethoxy-1-methylsulfonylbutan-2-amine.
What is the SMILES notation for 4-ethoxy-1-methylsulfonylbutan-2-amine?
The canonical SMILES for 4-ethoxy-1-methylsulfonylbutan-2-amine is CCOCCC(N)CS(C)(=O)=O.
What is the InChIKey of 4-ethoxy-1-methylsulfonylbutan-2-amine?
The InChIKey is SAGBRAGLTCKXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-3-11-5-4-7(8)6-12(2,9)10/h7H,3-6,8H2,1-2H3.
What are the key properties of 4-ethoxy-1-methylsulfonylbutan-2-amine?
4-ethoxy-1-methylsulfonylbutan-2-amine has a molecular weight of 195.28 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-methylsulfonylbutan-2-amine is sourced from PubChem (CID 114997362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).