2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine

C12H25NO3S — CID 113437124

IUPAC2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
SMILESCNCC(CCCCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-13-9-11(5-3-4-7-16-2)12-6-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyMXKMLVUYVNFCSF-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.07
Rot. Bonds8

About 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine

2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine (PubChem CID 113437124) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
PubChem CID113437124
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine
SMILESCNCC(CCCCOC)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H25NO3S/c1-13-9-11(5-3-4-7-16-2)12-6-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3
InChIKeyMXKMLVUYVNFCSF-UHFFFAOYSA-N
XLogP1.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.07
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 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine (CID 113437124) is 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine is CNCC(CCCCOC)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine?
The InChIKey is MXKMLVUYVNFCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-13-9-11(5-3-4-7-16-2)12-6-8-17(14,15)10-12/h11-13H,3-10H2,1-2H3.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine?
2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine has a molecular weight of 263.40 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-6-methoxy-N-methylhexan-1-amine is sourced from PubChem (CID 113437124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).