1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine

C12H20N2S — CID 142112945

IUPAC1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine
SMILESCSC1CCC=CC=C1N1CCNCC1
InChIInChI=1S/C12H20N2S/c1-15-12-6-4-2-3-5-11(12)14-9-7-13-8-10-14/h2-3,5,12-13H,4,6-10H2,1H3
InChIKeyOAAQOSPWUCAGLV-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.86
Rot. Bonds2

About 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine

1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine (PubChem CID 142112945) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine.

Molecular Properties

Compound Name1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine
PubChem CID142112945
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine
SMILESCSC1CCC=CC=C1N1CCNCC1
InChIInChI=1S/C12H20N2S/c1-15-12-6-4-2-3-5-11(12)14-9-7-13-8-10-14/h2-3,5,12-13H,4,6-10H2,1H3
InChIKeyOAAQOSPWUCAGLV-UHFFFAOYSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(14-Methylsulfanyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),2,4,6,8,10,12-heptaenyl)piperazine
CID 20232267
1-(2-Ethyl-2,3-dihydrothiophen-4-yl)piperazine
CID 57130705
1-(3a,7a-Dihydro-1-benzothiophen-4-yl)piperazine
CID 89435551
3-Cyclohexa-1,5-dien-1-yl-1-(5-methylsulfanylcyclohexa-1,3-dien-1-yl)piperazine
CID 163990586
(3S)-1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-(3-methylsulfanylpropyl)piperazine
CID 141995287
N,N-dimethyl-1-[5-[(Z)-prop-1-enyl]-4-[(E)-1-thiomorpholin-4-ylprop-1-enyl]-1,2,3,6-tetrahydropyridin-2-yl]methanamine
CID 142416761

Frequently Asked Questions

What is the IUPAC name of 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine?
The IUPAC name of 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine (CID 142112945) is 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine.
What is the SMILES notation for 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine?
The canonical SMILES for 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine is CSC1CCC=CC=C1N1CCNCC1.
What is the InChIKey of 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine?
The InChIKey is OAAQOSPWUCAGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-15-12-6-4-2-3-5-11(12)14-9-7-13-8-10-14/h2-3,5,12-13H,4,6-10H2,1H3.
What are the key properties of 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine?
1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine has a molecular weight of 224.37 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methylsulfanylcyclohepta-1,3-dien-1-yl)piperazine is sourced from PubChem (CID 142112945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).