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

C19H31NO4S — CID 135174884

IUPAC3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCC(S)Nc1ccc(OCCCOCCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C19H31NO4S/c1-15(2)19(21)14-23-12-4-10-22-11-5-13-24-18-8-6-17(7-9-18)20-16(3)25/h6-9,15-16,20,25H,4-5,10-14H2,1-3H3
InChIKeyUFMZGSDKWAPABL-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.79
Rot. Bonds14

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

3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one (PubChem CID 135174884) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
PubChem CID135174884
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCC(S)Nc1ccc(OCCCOCCCOCC(=O)C(C)C)cc1
InChIInChI=1S/C19H31NO4S/c1-15(2)19(21)14-23-12-4-10-22-11-5-13-24-18-8-6-17(7-9-18)20-16(3)25/h6-9,15-16,20,25H,4-5,10-14H2,1-3H3
InChIKeyUFMZGSDKWAPABL-UHFFFAOYSA-N
XLogP3.79
TPSA56.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.79
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-[4-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]butoxy]butan-2-one
CID 135216857
1-[3-[3-[4-(ethylamino)phenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 146179375
3-methyl-1-[2-[2-[4-[4-(methylamino)phenoxy]butoxy]ethoxy]ethoxy]butan-2-one
CID 135216960
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-[4-[3-[4-(propan-2-ylamino)phenoxy]propoxy]butoxy]propan-2-one
CID 134581931
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
1-[3-[3-[4-(ethylamino)-2-fluorophenoxy]propoxy]propoxy]-3-methylbutan-2-one
CID 134493053
1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one
CID 138656847

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one?
The IUPAC name of 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one (CID 135174884) is 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one is CC(S)Nc1ccc(OCCCOCCCOCC(=O)C(C)C)cc1.
What is the InChIKey of 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one?
The InChIKey is UFMZGSDKWAPABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-15(2)19(21)14-23-12-4-10-22-11-5-13-24-18-8-6-17(7-9-18)20-16(3)25/h6-9,15-16,20,25H,4-5,10-14H2,1-3H3.
What are the key properties of 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one?
3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one has a molecular weight of 369.53 g/mol, XLogP of 3.79, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[3-[4-(1-sulfanylethylamino)phenoxy]propoxy]propoxy]butan-2-one is sourced from PubChem (CID 135174884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).