1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine

C15H26N2S — CID 123449415

IUPAC1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine
SMILESC=CC=C(C=CC)N1CCN(SCCCC)CC1
InChIInChI=1S/C15H26N2S/c1-4-7-14-18-17-12-10-16(11-13-17)15(8-5-2)9-6-3/h5-6,8-9H,2,4,7,10-14H2,1,3H3
InChIKeyCAGFQJHJZHAJIO-UHFFFAOYSA-N
MW266.45 g/mol
LogP3.70
Rot. Bonds7

About 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine

1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine (PubChem CID 123449415) has the molecular formula C15H26N2S and a molecular weight of 266.45 g/mol. Its IUPAC name is 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine.

Molecular Properties

Compound Name1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine
PubChem CID123449415
Molecular FormulaC15H26N2S
Molecular Weight266.45 g/mol
Exact Mass266.18
IUPAC Name1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine
SMILESC=CC=C(C=CC)N1CCN(SCCCC)CC1
InChIInChI=1S/C15H26N2S/c1-4-7-14-18-17-12-10-16(11-13-17)15(8-5-2)9-6-3/h5-6,8-9H,2,4,7,10-14H2,1,3H3
InChIKeyCAGFQJHJZHAJIO-UHFFFAOYSA-N
XLogP3.70
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine?
The IUPAC name of 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine (CID 123449415) is 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine.
What is the SMILES notation for 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine?
The canonical SMILES for 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine is C=CC=C(C=CC)N1CCN(SCCCC)CC1.
What is the InChIKey of 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine?
The InChIKey is CAGFQJHJZHAJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S/c1-4-7-14-18-17-12-10-16(11-13-17)15(8-5-2)9-6-3/h5-6,8-9H,2,4,7,10-14H2,1,3H3.
What are the key properties of 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine?
1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine has a molecular weight of 266.45 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-4-hepta-1,3,5-trien-4-ylpiperazine is sourced from PubChem (CID 123449415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).