3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one

C13H27NO3S — CID 146521568

IUPAC3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
SMILESCCSC(C)C(=O)COCCOCCNC(C)C
InChIInChI=1S/C13H27NO3S/c1-5-18-12(4)13(15)10-17-9-8-16-7-6-14-11(2)3/h11-12,14H,5-10H2,1-4H3
InChIKeyGFVKDVNLZWFFPD-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.73
Rot. Bonds12

About 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one

3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one (PubChem CID 146521568) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one.

Molecular Properties

Compound Name3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
PubChem CID146521568
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
SMILESCCSC(C)C(=O)COCCOCCNC(C)C
InChIInChI=1S/C13H27NO3S/c1-5-18-12(4)13(15)10-17-9-8-16-7-6-14-11(2)3/h11-12,14H,5-10H2,1-4H3
InChIKeyGFVKDVNLZWFFPD-UHFFFAOYSA-N
XLogP1.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one;molecular hydrogen
CID 171106543
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-2-one;molecular hydrogen
CID 142523138
3-methyl-1-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]pentan-2-one;molecular hydrogen
CID 167520128
S-sulfanyl 2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethanethioate
CID 167191582
1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]propan-2-one
CID 138727906
molecular hydrogen;1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 176981069
molecular hydrogen;1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propan-2-one
CID 177155890
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
ethane;N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390665
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one?
The IUPAC name of 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one (CID 146521568) is 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one.
What is the SMILES notation for 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one?
The canonical SMILES for 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one is CCSC(C)C(=O)COCCOCCNC(C)C.
What is the InChIKey of 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one?
The InChIKey is GFVKDVNLZWFFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-5-18-12(4)13(15)10-17-9-8-16-7-6-14-11(2)3/h11-12,14H,5-10H2,1-4H3.
What are the key properties of 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one?
3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one has a molecular weight of 277.43 g/mol, XLogP of 1.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one is sourced from PubChem (CID 146521568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).