1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine

C18H28N2S — CID 129056015

IUPAC1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine
SMILESCC1=CC(C)C(SC2CCC=CC2N2CCNCC2)C=C1
InChIInChI=1S/C18H28N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3,5,7-8,13,15-19H,4,6,9-12H2,1-2H3
InChIKeyDZKVIFBSYWBSMJ-UHFFFAOYSA-N
MW304.50 g/mol
LogP3.23
Rot. Bonds3

About 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine

1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine (PubChem CID 129056015) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine.

Molecular Properties

Compound Name1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine
PubChem CID129056015
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine
SMILESCC1=CC(C)C(SC2CCC=CC2N2CCNCC2)C=C1
InChIInChI=1S/C18H28N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3,5,7-8,13,15-19H,4,6,9-12H2,1-2H3
InChIKeyDZKVIFBSYWBSMJ-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.23
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-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine?
The IUPAC name of 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine (CID 129056015) is 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine.
What is the SMILES notation for 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine?
The canonical SMILES for 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine is CC1=CC(C)C(SC2CCC=CC2N2CCNCC2)C=C1.
What is the InChIKey of 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine?
The InChIKey is DZKVIFBSYWBSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3,5,7-8,13,15-19H,4,6,9-12H2,1-2H3.
What are the key properties of 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine?
1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine has a molecular weight of 304.50 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,6-dimethylcyclohexa-2,4-dien-1-yl)sulfanylcyclohex-2-en-1-yl]piperazine is sourced from PubChem (CID 129056015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).