1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine

C12H21NS — CID 80585009

IUPAC1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine
SMILESC1=CCC(CNCC2CCCS2)CC1
InChIInChI=1S/C12H21NS/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-2,11-13H,3-10H2
InChIKeyYIQISCJBJFZBLB-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.83
Rot. Bonds4

About 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine

1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine (PubChem CID 80585009) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine
PubChem CID80585009
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine
SMILESC1=CCC(CNCC2CCCS2)CC1
InChIInChI=1S/C12H21NS/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-2,11-13H,3-10H2
InChIKeyYIQISCJBJFZBLB-UHFFFAOYSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine?
The IUPAC name of 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine (CID 80585009) is 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine?
The canonical SMILES for 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine is C1=CCC(CNCC2CCCS2)CC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine?
The InChIKey is YIQISCJBJFZBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-2-5-11(6-3-1)9-13-10-12-7-4-8-14-12/h1-2,11-13H,3-10H2.
What are the key properties of 1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine?
1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine has a molecular weight of 211.37 g/mol, XLogP of 2.83, 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-(thiolan-2-ylmethyl)methanamine is sourced from PubChem (CID 80585009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).