4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline

C17H23NS — CID 142114654

IUPAC4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
SMILESC=C/C=C(\C=C)N(C)c1ccc(SCCCC)cc1
InChIInChI=1S/C17H23NS/c1-5-8-14-19-17-12-10-16(11-13-17)18(4)15(7-3)9-6-2/h6-7,9-13H,2-3,5,8,14H2,1,4H3/b15-9+
InChIKeyXDOZYCPROARFQU-OQLLNIDSSA-N
MW273.45 g/mol
LogP5.27
Rot. Bonds8

About 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline

4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline (PubChem CID 142114654) has the molecular formula C17H23NS and a molecular weight of 273.45 g/mol. Its IUPAC name is 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline.

Molecular Properties

Compound Name4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
PubChem CID142114654
Molecular FormulaC17H23NS
Molecular Weight273.45 g/mol
Exact Mass273.16
IUPAC Name4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline
SMILESC=C/C=C(\C=C)N(C)c1ccc(SCCCC)cc1
InChIInChI=1S/C17H23NS/c1-5-8-14-19-17-12-10-16(11-13-17)18(4)15(7-3)9-6-2/h6-7,9-13H,2-3,5,8,14H2,1,4H3/b15-9+
InChIKeyXDOZYCPROARFQU-OQLLNIDSSA-N
XLogP5.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
The IUPAC name of 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline (CID 142114654) is 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline.
What is the SMILES notation for 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
The canonical SMILES for 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline is C=C/C=C(\C=C)N(C)c1ccc(SCCCC)cc1.
What is the InChIKey of 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
The InChIKey is XDOZYCPROARFQU-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H23NS/c1-5-8-14-19-17-12-10-16(11-13-17)18(4)15(7-3)9-6-2/h6-7,9-13H,2-3,5,8,14H2,1,4H3/b15-9+.
What are the key properties of 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline?
4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline has a molecular weight of 273.45 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-methylaniline is sourced from PubChem (CID 142114654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).