3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one

C20H33NO4S — CID 135216857

IUPAC3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
SMILESCC(S)Nc1ccc(OCCCOCCCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C20H33NO4S/c1-16(2)20(22)15-24-12-5-4-11-23-13-6-14-25-19-9-7-18(8-10-19)21-17(3)26/h7-10,16-17,21,26H,4-6,11-15H2,1-3H3
InChIKeyFQKRJTCGHNXKTE-UHFFFAOYSA-N
MW383.55 g/mol
LogP4.18
Rot. Bonds15

About 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one

3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one (PubChem CID 135216857) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
PubChem CID135216857
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
SMILESCC(S)Nc1ccc(OCCCOCCCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C20H33NO4S/c1-16(2)20(22)15-24-12-5-4-11-23-13-6-14-25-19-9-7-18(8-10-19)21-17(3)26/h7-10,16-17,21,26H,4-6,11-15H2,1-3H3
InChIKeyFQKRJTCGHNXKTE-UHFFFAOYSA-N
XLogP4.18
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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

3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135174884
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
1-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
3-methyl-1-[2-[2-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 134493052
3-methyl-1-[2-[2-[4-(methylamino)phenoxy]ethoxy]ethoxy]butan-2-one
CID 126671917
1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 146331945
4-methyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]pentan-2-one
CID 146520253
3,3-dimethyl-1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 135273167
3-methyl-1-[3-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]propoxy]butan-2-one
CID 126654789
3-methyl-1-[3-[5-(1-sulfanylethylamino)pentoxy]propoxy]butan-2-one
CID 134582659
1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 134493053

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one (CID 135216857) is 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one is CC(S)Nc1ccc(OCCCOCCCCOCC(=O)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one?
The InChIKey is FQKRJTCGHNXKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-16(2)20(22)15-24-12-5-4-11-23-13-6-14-25-19-9-7-18(8-10-19)21-17(3)26/h7-10,16-17,21,26H,4-6,11-15H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one?
3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one has a molecular weight of 383.55 g/mol, XLogP of 4.18, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one is sourced from PubChem (CID 135216857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).