N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine

C12H19NS — CID 80584018

IUPACN-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCC1CCCS1
InChIInChI=1S/C12H19NS/c1-3-9-7-12(11(9)5-1)13-8-10-4-2-6-14-10/h1,5,9-13H,2-4,6-8H2
InChIKeyGRBMYZGUGIIDDF-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.44
Rot. Bonds3

About N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 80584018) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID80584018
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC NameN-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCC1CCCS1
InChIInChI=1S/C12H19NS/c1-3-9-7-12(11(9)5-1)13-8-10-4-2-6-14-10/h1,5,9-13H,2-4,6-8H2
InChIKeyGRBMYZGUGIIDDF-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.44
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-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 80584018) is N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine is C1=CC2C(C1)CC2NCC1CCCS1.
What is the InChIKey of N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is GRBMYZGUGIIDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-3-9-7-12(11(9)5-1)13-8-10-4-2-6-14-10/h1,5,9-13H,2-4,6-8H2.
What are the key properties of N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 209.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 80584018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).