1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine

C19H26N2S — CID 137467473

IUPAC1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine
SMILESCC#CC(SC1=C(N2CCNCC2)CC=C=C1)/C(C)=C\CC
InChIInChI=1S/C19H26N2S/c1-4-8-16(3)18(9-5-2)22-19-11-7-6-10-17(19)21-14-12-20-13-15-21/h6,8,11,18,20H,4,10,12-15H2,1-3H3/b16-8-
InChIKeyVKNFYCNDMHFZQS-PXNMLYILSA-N
MW314.50 g/mol
LogP3.70
Rot. Bonds5

About 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine

1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine (PubChem CID 137467473) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine.

Molecular Properties

Compound Name1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine
PubChem CID137467473
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Name1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine
SMILESCC#CC(SC1=C(N2CCNCC2)CC=C=C1)/C(C)=C\CC
InChIInChI=1S/C19H26N2S/c1-4-8-16(3)18(9-5-2)22-19-11-7-6-10-17(19)21-14-12-20-13-15-21/h6,8,11,18,20H,4,10,12-15H2,1-3H3/b16-8-
InChIKeyVKNFYCNDMHFZQS-PXNMLYILSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine?
The IUPAC name of 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine (CID 137467473) is 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine.
What is the SMILES notation for 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine?
The canonical SMILES for 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine is CC#CC(SC1=C(N2CCNCC2)CC=C=C1)/C(C)=C\CC.
What is the InChIKey of 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine?
The InChIKey is VKNFYCNDMHFZQS-PXNMLYILSA-N. The full InChI is InChI=1S/C19H26N2S/c1-4-8-16(3)18(9-5-2)22-19-11-7-6-10-17(19)21-14-12-20-13-15-21/h6,8,11,18,20H,4,10,12-15H2,1-3H3/b16-8-.
What are the key properties of 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine?
1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine has a molecular weight of 314.50 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-5-methyloct-5-en-2-yn-4-yl]sulfanylcyclohexa-1,3,4-trien-1-yl]piperazine is sourced from PubChem (CID 137467473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).