1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine

C12H23NS — CID 106653118

IUPAC1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)C1=CCCCC1
InChIInChI=1S/C12H23NS/c1-3-9-14-10-12(13-2)11-7-5-4-6-8-11/h7,12-13H,3-6,8-10H2,1-2H3
InChIKeyXWMAMRFVTJOPDD-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.22
Rot. Bonds6

About 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine

1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine (PubChem CID 106653118) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine
PubChem CID106653118
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)C1=CCCCC1
InChIInChI=1S/C12H23NS/c1-3-9-14-10-12(13-2)11-7-5-4-6-8-11/h7,12-13H,3-6,8-10H2,1-2H3
InChIKeyXWMAMRFVTJOPDD-UHFFFAOYSA-N
XLogP3.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine (CID 106653118) is 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine is CCCSCC(NC)C1=CCCCC1.
What is the InChIKey of 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine?
The InChIKey is XWMAMRFVTJOPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-3-9-14-10-12(13-2)11-7-5-4-6-8-11/h7,12-13H,3-6,8-10H2,1-2H3.
What are the key properties of 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine?
1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine has a molecular weight of 213.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexen-1-yl)-N-methyl-2-propylsulfanylethanamine is sourced from PubChem (CID 106653118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).