(5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine

C12H22N2S — CID 155383224

IUPAC(5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine
SMILESC=C(C)/C=C(\SC)[C@@H]1CNC(CC)CN1
InChIInChI=1S/C12H22N2S/c1-5-10-7-14-11(8-13-10)12(15-4)6-9(2)3/h6,10-11,13-14H,2,5,7-8H2,1,3-4H3/b12-6-/t10?,11-/m0/s1
InChIKeyLLVRZCJCLRQJQC-WCZJOONMSA-N
MW226.39 g/mol
LogP2.15
Rot. Bonds4

About (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine

(5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine (PubChem CID 155383224) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine.

Molecular Properties

Compound Name(5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine
PubChem CID155383224
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name(5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine
SMILESC=C(C)/C=C(\SC)[C@@H]1CNC(CC)CN1
InChIInChI=1S/C12H22N2S/c1-5-10-7-14-11(8-13-10)12(15-4)6-9(2)3/h6,10-11,13-14H,2,5,7-8H2,1,3-4H3/b12-6-/t10?,11-/m0/s1
InChIKeyLLVRZCJCLRQJQC-WCZJOONMSA-N
XLogP2.15
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3E,5E,7Z)-5-ethenyl-2,3-dimethyldeca-1,3,5,7-tetraen-4-yl]-3-(ethenylsulfanylmethyl)-2-methylidenepiperazine
CID 130374476
N,3,5-trimethyl-4-methylsulfanylcyclohexa-2,4-dien-1-amine
CID 167169520
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]thiomorpholine
CID 106314849
3-[2-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine
CID 106314992
3-Methyl-1-(4-methylthiomorpholin-3-yl)but-2-en-1-amine
CID 106444479
N,3-dimethyl-1-(4-methylthiomorpholin-3-yl)but-2-en-1-amine
CID 106444818
N-ethyl-3-methyl-1-(4-methylthiomorpholin-3-yl)but-2-en-1-amine
CID 106445158
3-methyl-1-(4-methylthiomorpholin-3-yl)-N-propylbut-2-en-1-amine
CID 106445450
3-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]thiomorpholine
CID 114410891
3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]thiomorpholine
CID 114410897
N-[2-(4-Methyl-1,2,3,6-tetrahydropyridin-1-yl)ethyl]thietan-3-amine
CID 138112262

Frequently Asked Questions

What is the IUPAC name of (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine?
The IUPAC name of (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine (CID 155383224) is (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine.
What is the SMILES notation for (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine?
The canonical SMILES for (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine is C=C(C)/C=C(\SC)[C@@H]1CNC(CC)CN1.
What is the InChIKey of (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine?
The InChIKey is LLVRZCJCLRQJQC-WCZJOONMSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-10-7-14-11(8-13-10)12(15-4)6-9(2)3/h6,10-11,13-14H,2,5,7-8H2,1,3-4H3/b12-6-/t10?,11-/m0/s1.
What are the key properties of (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine?
(5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine has a molecular weight of 226.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-ethyl-5-[(1Z)-3-methyl-1-methylsulfanylbuta-1,3-dienyl]piperazine is sourced from PubChem (CID 155383224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).