3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine

C10H21NO3S — CID 63190984

IUPAC3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCC1CCCOC1
InChIInChI=1S/C10H21NO3S/c1-15(12,13)7-3-5-11-8-10-4-2-6-14-9-10/h10-11H,2-9H2,1H3
InChIKeyDJOZNBRADZQEQN-UHFFFAOYSA-N
MW235.35 g/mol
LogP0.44
Rot. Bonds6

About 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine

3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine (PubChem CID 63190984) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine
PubChem CID63190984
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCC1CCCOC1
InChIInChI=1S/C10H21NO3S/c1-15(12,13)7-3-5-11-8-10-4-2-6-14-9-10/h10-11H,2-9H2,1H3
InChIKeyDJOZNBRADZQEQN-UHFFFAOYSA-N
XLogP0.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 50.44
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 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine (CID 63190984) is 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine is CS(=O)(=O)CCCNCC1CCCOC1.
What is the InChIKey of 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine?
The InChIKey is DJOZNBRADZQEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-15(12,13)7-3-5-11-8-10-4-2-6-14-9-10/h10-11H,2-9H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine?
3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine has a molecular weight of 235.35 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(oxan-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 63190984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).