N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine

C13H23NS — CID 79942246

IUPACN-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine
SMILESCC1CC(NCCC2=CCCCC2)CS1
InChIInChI=1S/C13H23NS/c1-11-9-13(10-15-11)14-8-7-12-5-3-2-4-6-12/h5,11,13-14H,2-4,6-10H2,1H3
InChIKeyOCJVDEPQWPPMDE-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.36
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine

N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine (PubChem CID 79942246) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine
PubChem CID79942246
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine
SMILESCC1CC(NCCC2=CCCCC2)CS1
InChIInChI=1S/C13H23NS/c1-11-9-13(10-15-11)14-8-7-12-5-3-2-4-6-12/h5,11,13-14H,2-4,6-10H2,1H3
InChIKeyOCJVDEPQWPPMDE-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine (CID 79942246) is N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine is CC1CC(NCCC2=CCCCC2)CS1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine?
The InChIKey is OCJVDEPQWPPMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-11-9-13(10-15-11)14-8-7-12-5-3-2-4-6-12/h5,11,13-14H,2-4,6-10H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine?
N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine has a molecular weight of 225.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine is sourced from PubChem (CID 79942246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).