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

C13H21NS — CID 80599872

IUPACN-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCC1CCCCS1
InChIInChI=1S/C13H21NS/c1-2-7-15-11(5-1)9-14-13-8-10-4-3-6-12(10)13/h3,6,10-14H,1-2,4-5,7-9H2
InChIKeyLOZOORHPRRJWEV-UHFFFAOYSA-N
MW223.38 g/mol
LogP2.83
Rot. Bonds3

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

N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 80599872) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID80599872
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESC1=CC2C(C1)CC2NCC1CCCCS1
InChIInChI=1S/C13H21NS/c1-2-7-15-11(5-1)9-14-13-8-10-4-3-6-12(10)13/h3,6,10-14H,1-2,4-5,7-9H2
InChIKeyLOZOORHPRRJWEV-UHFFFAOYSA-N
XLogP2.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 52.83
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-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 80599872) is N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine is C1=CC2C(C1)CC2NCC1CCCCS1.
What is the InChIKey of N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is LOZOORHPRRJWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-2-7-15-11(5-1)9-14-13-8-10-4-3-6-12(10)13/h3,6,10-14H,1-2,4-5,7-9H2.
What are the key properties of N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 223.38 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thian-2-ylmethyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 80599872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).