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

C9H19NO3S — CID 61019969

IUPAC3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCC1CCOC1
InChIInChI=1S/C9H19NO3S/c1-14(11,12)6-2-4-10-7-9-3-5-13-8-9/h9-10H,2-8H2,1H3
InChIKeyILGCUNFEKKPBDN-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.05
Rot. Bonds6

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

3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine (PubChem CID 61019969) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine
PubChem CID61019969
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine
SMILESCS(=O)(=O)CCCNCC1CCOC1
InChIInChI=1S/C9H19NO3S/c1-14(11,12)6-2-4-10-7-9-3-5-13-8-9/h9-10H,2-8H2,1H3
InChIKeyILGCUNFEKKPBDN-UHFFFAOYSA-N
XLogP0.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.05
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-(oxolan-3-ylmethyl)propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine (CID 61019969) is 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine is CS(=O)(=O)CCCNCC1CCOC1.
What is the InChIKey of 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine?
The InChIKey is ILGCUNFEKKPBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-14(11,12)6-2-4-10-7-9-3-5-13-8-9/h9-10H,2-8H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine?
3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine has a molecular weight of 221.32 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(oxolan-3-ylmethyl)propan-1-amine is sourced from PubChem (CID 61019969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).