1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine

C13H22N2S — CID 89040827

IUPAC1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine
SMILESCC/C(C)=C/SC1(N2CCNCC2)C=CC1
InChIInChI=1S/C13H22N2S/c1-3-12(2)11-16-13(5-4-6-13)15-9-7-14-8-10-15/h4-5,11,14H,3,6-10H2,1-2H3/b12-11+
InChIKeyADNQPIOTYMKFPD-VAWYXSNFSA-N
MW238.40 g/mol
LogP2.59
Rot. Bonds4

About 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine

1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine (PubChem CID 89040827) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine.

Molecular Properties

Compound Name1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine
PubChem CID89040827
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine
SMILESCC/C(C)=C/SC1(N2CCNCC2)C=CC1
InChIInChI=1S/C13H22N2S/c1-3-12(2)11-16-13(5-4-6-13)15-9-7-14-8-10-15/h4-5,11,14H,3,6-10H2,1-2H3/b12-11+
InChIKeyADNQPIOTYMKFPD-VAWYXSNFSA-N
XLogP2.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine?
The IUPAC name of 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine (CID 89040827) is 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine.
What is the SMILES notation for 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine?
The canonical SMILES for 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine is CC/C(C)=C/SC1(N2CCNCC2)C=CC1.
What is the InChIKey of 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine?
The InChIKey is ADNQPIOTYMKFPD-VAWYXSNFSA-N. The full InChI is InChI=1S/C13H22N2S/c1-3-12(2)11-16-13(5-4-6-13)15-9-7-14-8-10-15/h4-5,11,14H,3,6-10H2,1-2H3/b12-11+.
What are the key properties of 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine?
1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine has a molecular weight of 238.40 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-2-methylbut-1-enyl]sulfanylcyclobut-2-en-1-yl]piperazine is sourced from PubChem (CID 89040827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).