1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one

C13H27NO3S — CID 135174866

IUPAC1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCCCNSC
InChIInChI=1S/C13H27NO3S/c1-3-13(15)12-17-11-7-10-16-9-6-4-5-8-14-18-2/h14H,3-12H2,1-2H3
InChIKeyCOBQXTSOZGXZQV-UHFFFAOYSA-N
MW277.43 g/mol
LogP2.43
Rot. Bonds14

About 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one

1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one (PubChem CID 135174866) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one
PubChem CID135174866
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCCCNSC
InChIInChI=1S/C13H27NO3S/c1-3-13(15)12-17-11-7-10-16-9-6-4-5-8-14-18-2/h14H,3-12H2,1-2H3
InChIKeyCOBQXTSOZGXZQV-UHFFFAOYSA-N
XLogP2.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one?
The IUPAC name of 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one (CID 135174866) is 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one.
What is the SMILES notation for 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one?
The canonical SMILES for 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one is CCC(=O)COCCCOCCCCCNSC.
What is the InChIKey of 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one?
The InChIKey is COBQXTSOZGXZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-3-13(15)12-17-11-7-10-16-9-6-4-5-8-14-18-2/h14H,3-12H2,1-2H3.
What are the key properties of 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one?
1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one has a molecular weight of 277.43 g/mol, XLogP of 2.43, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(methylsulfanylamino)pentoxy]propoxy]butan-2-one is sourced from PubChem (CID 135174866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).