2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine

C13H23NS — CID 71166149

IUPAC2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
SMILESCC1CCC(C2=CCC(C)C(N)C2C)S1
InChIInChI=1S/C13H23NS/c1-8-4-6-11(10(3)13(8)14)12-7-5-9(2)15-12/h6,8-10,12-13H,4-5,7,14H2,1-3H3
InChIKeyXTVUYGJQGVRONO-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.20
Rot. Bonds1

About 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine

2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine (PubChem CID 71166149) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine.

Molecular Properties

Compound Name2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
PubChem CID71166149
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
SMILESCC1CCC(C2=CCC(C)C(N)C2C)S1
InChIInChI=1S/C13H23NS/c1-8-4-6-11(10(3)13(8)14)12-7-5-9(2)15-12/h6,8-10,12-13H,4-5,7,14H2,1-3H3
InChIKeyXTVUYGJQGVRONO-UHFFFAOYSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.20
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 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
The IUPAC name of 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine (CID 71166149) is 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine.
What is the SMILES notation for 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
The canonical SMILES for 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine is CC1CCC(C2=CCC(C)C(N)C2C)S1.
What is the InChIKey of 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
The InChIKey is XTVUYGJQGVRONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-8-4-6-11(10(3)13(8)14)12-7-5-9(2)15-12/h6,8-10,12-13H,4-5,7,14H2,1-3H3.
What are the key properties of 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine?
2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine has a molecular weight of 225.40 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine is sourced from PubChem (CID 71166149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).