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

C15H31NO3S — CID 134582659

IUPAC3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one
SMILESCC(S)NCCCCCOCCCOCC(=O)C(C)C
InChIInChI=1S/C15H31NO3S/c1-13(2)15(17)12-19-11-7-10-18-9-6-4-5-8-16-14(3)20/h13-14,16,20H,4-12H2,1-3H3
InChIKeyOGDRDCDRPNGACR-UHFFFAOYSA-N
MW305.48 g/mol
LogP2.67
Rot. Bonds14

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

3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one (PubChem CID 134582659) has the molecular formula C15H31NO3S and a molecular weight of 305.48 g/mol. Its IUPAC name is 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one
PubChem CID134582659
Molecular FormulaC15H31NO3S
Molecular Weight305.48 g/mol
Exact Mass305.20
IUPAC Name3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one
SMILESCC(S)NCCCCCOCCCOCC(=O)C(C)C
InChIInChI=1S/C15H31NO3S/c1-13(2)15(17)12-19-11-7-10-18-9-6-4-5-8-16-14(3)20/h13-14,16,20H,4-12H2,1-3H3
InChIKeyOGDRDCDRPNGACR-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.48
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[8-(3-methyl-2-oxobutoxy)octyl]formamide;2-methylpropane
CID 155752051
3-methyl-1-octoxybutan-2-one
CID 79395120
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
3-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethoxy]propyl 2-methylpropanoate
CID 171053377
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
CID 171106543
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]formamide
CID 145058844
N-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethyl]-6-oxo-9-(propan-2-ylamino)nonanamide
CID 170116965
2-methyl-8-[2-[2-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octan-3-one
CID 165106129
N-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethoxy]ethyl]-9-propan-2-yloxynonanamide
CID 155739597
1-[2-[2-(tert-butylamino)ethoxy]ethoxy]-3-methylbutan-2-one
CID 138460886

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one (CID 134582659) is 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one is CC(S)NCCCCCOCCCOCC(=O)C(C)C.
What is the InChIKey of 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one?
The InChIKey is OGDRDCDRPNGACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3S/c1-13(2)15(17)12-19-11-7-10-18-9-6-4-5-8-16-14(3)20/h13-14,16,20H,4-12H2,1-3H3.
What are the key properties of 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one?
3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one has a molecular weight of 305.48 g/mol, XLogP of 2.67, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one is sourced from PubChem (CID 134582659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).