1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine

C16H26N2S — CID 134404659

IUPAC1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCCC=CN1CCN(C2=CCC(SCC)C=C2)CC1
InChIInChI=1S/C16H26N2S/c1-3-5-10-17-11-13-18(14-12-17)15-6-8-16(9-7-15)19-4-2/h5-8,10,16H,3-4,9,11-14H2,1-2H3
InChIKeyMJHHFMQYZOBODR-UHFFFAOYSA-N
MW278.47 g/mol
LogP3.49
Rot. Bonds5

About 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine

1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine (PubChem CID 134404659) has the molecular formula C16H26N2S and a molecular weight of 278.47 g/mol. Its IUPAC name is 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine.

Molecular Properties

Compound Name1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine
PubChem CID134404659
Molecular FormulaC16H26N2S
Molecular Weight278.47 g/mol
Exact Mass278.18
IUPAC Name1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine
SMILESCCC=CN1CCN(C2=CCC(SCC)C=C2)CC1
InChIInChI=1S/C16H26N2S/c1-3-5-10-17-11-13-18(14-12-17)15-6-8-16(9-7-15)19-4-2/h5-8,10,16H,3-4,9,11-14H2,1-2H3
InChIKeyMJHHFMQYZOBODR-UHFFFAOYSA-N
XLogP3.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine?
The IUPAC name of 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine (CID 134404659) is 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine.
What is the SMILES notation for 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine?
The canonical SMILES for 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine is CCC=CN1CCN(C2=CCC(SCC)C=C2)CC1.
What is the InChIKey of 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine?
The InChIKey is MJHHFMQYZOBODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-3-5-10-17-11-13-18(14-12-17)15-6-8-16(9-7-15)19-4-2/h5-8,10,16H,3-4,9,11-14H2,1-2H3.
What are the key properties of 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine?
1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine has a molecular weight of 278.47 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-enyl-4-(4-ethylsulfanylcyclohexa-1,5-dien-1-yl)piperazine is sourced from PubChem (CID 134404659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).