1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine

C13H23NS — CID 80723820

IUPAC1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCC2CC=CCC2)CCCS1
InChIInChI=1S/C13H23NS/c1-13(8-5-9-15-13)11-14-10-12-6-3-2-4-7-12/h2-3,12,14H,4-11H2,1H3
InChIKeyADVDXWUZJXMQLC-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.22
Rot. Bonds4

About 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 80723820) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID80723820
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC Name1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCC2CC=CCC2)CCCS1
InChIInChI=1S/C13H23NS/c1-13(8-5-9-15-13)11-14-10-12-6-3-2-4-7-12/h2-3,12,14H,4-11H2,1H3
InChIKeyADVDXWUZJXMQLC-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 80723820) is 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCC2CC=CCC2)CCCS1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is ADVDXWUZJXMQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-13(8-5-9-15-13)11-14-10-12-6-3-2-4-7-12/h2-3,12,14H,4-11H2,1H3.
What are the key properties of 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 225.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 80723820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).