4-methylsulfonyl-1-propoxybutan-2-amine

C8H19NO3S — CID 62603396

IUPAC4-methylsulfonyl-1-propoxybutan-2-amine
SMILESCCCOCC(N)CCS(C)(=O)=O
InChIInChI=1S/C8H19NO3S/c1-3-5-12-7-8(9)4-6-13(2,10)11/h8H,3-7,9H2,1-2H3
InChIKeyORCNXPYZVRFCGW-UHFFFAOYSA-N
MW209.31 g/mol
LogP0.17
Rot. Bonds7

About 4-methylsulfonyl-1-propoxybutan-2-amine

4-methylsulfonyl-1-propoxybutan-2-amine (PubChem CID 62603396) has the molecular formula C8H19NO3S and a molecular weight of 209.31 g/mol. Its IUPAC name is 4-methylsulfonyl-1-propoxybutan-2-amine.

Molecular Properties

Compound Name4-methylsulfonyl-1-propoxybutan-2-amine
PubChem CID62603396
Molecular FormulaC8H19NO3S
Molecular Weight209.31 g/mol
Exact Mass209.11
IUPAC Name4-methylsulfonyl-1-propoxybutan-2-amine
SMILESCCCOCC(N)CCS(C)(=O)=O
InChIInChI=1S/C8H19NO3S/c1-3-5-12-7-8(9)4-6-13(2,10)11/h8H,3-7,9H2,1-2H3
InChIKeyORCNXPYZVRFCGW-UHFFFAOYSA-N
XLogP0.17
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.31
LogP ≤ 50.17
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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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-propoxybutan-2-amine?
The IUPAC name of 4-methylsulfonyl-1-propoxybutan-2-amine (CID 62603396) is 4-methylsulfonyl-1-propoxybutan-2-amine.
What is the SMILES notation for 4-methylsulfonyl-1-propoxybutan-2-amine?
The canonical SMILES for 4-methylsulfonyl-1-propoxybutan-2-amine is CCCOCC(N)CCS(C)(=O)=O.
What is the InChIKey of 4-methylsulfonyl-1-propoxybutan-2-amine?
The InChIKey is ORCNXPYZVRFCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO3S/c1-3-5-12-7-8(9)4-6-13(2,10)11/h8H,3-7,9H2,1-2H3.
What are the key properties of 4-methylsulfonyl-1-propoxybutan-2-amine?
4-methylsulfonyl-1-propoxybutan-2-amine has a molecular weight of 209.31 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-propoxybutan-2-amine is sourced from PubChem (CID 62603396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).