ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine

C13H29NO3S — CID 142842254

IUPACethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine
SMILESCC.CCC(OC(C)=O)SCO.CN1CCCC1
InChIInChI=1S/C6H12O3S.C5H11N.C2H6/c1-3-6(10-4-7)9-5(2)8;1-6-4-2-3-5-6;1-2/h6-7H,3-4H2,1-2H3;2-5H2,1H3;1-2H3
InChIKeyIKUJHTFGGVHJHG-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.71
Rot. Bonds4

About ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine

ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine (PubChem CID 142842254) has the molecular formula C13H29NO3S and a molecular weight of 279.45 g/mol. Its IUPAC name is ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine.

Molecular Properties

Compound Nameethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine
PubChem CID142842254
Molecular FormulaC13H29NO3S
Molecular Weight279.45 g/mol
Exact Mass279.19
IUPAC Nameethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine
SMILESCC.CCC(OC(C)=O)SCO.CN1CCCC1
InChIInChI=1S/C6H12O3S.C5H11N.C2H6/c1-3-6(10-4-7)9-5(2)8;1-6-4-2-3-5-6;1-2/h6-7H,3-4H2,1-2H3;2-5H2,1H3;1-2H3
InChIKeyIKUJHTFGGVHJHG-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine?
The IUPAC name of ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine (CID 142842254) is ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine.
What is the SMILES notation for ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine?
The canonical SMILES for ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine is CC.CCC(OC(C)=O)SCO.CN1CCCC1.
What is the InChIKey of ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine?
The InChIKey is IKUJHTFGGVHJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S.C5H11N.C2H6/c1-3-6(10-4-7)9-5(2)8;1-6-4-2-3-5-6;1-2/h6-7H,3-4H2,1-2H3;2-5H2,1H3;1-2H3.
What are the key properties of ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine?
ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine has a molecular weight of 279.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(hydroxymethylsulfanyl)propyl acetate;1-methylpyrrolidine is sourced from PubChem (CID 142842254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).