2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine

C12H21NS — CID 164653228

IUPAC2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine
SMILESCC1(C(N)CC2CC=CC2)CCCS1
InChIInChI=1S/C12H21NS/c1-12(7-4-8-14-12)11(13)9-10-5-2-3-6-10/h2-3,10-11H,4-9,13H2,1H3
InChIKeySZOBWJCIABAHAE-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.96
Rot. Bonds3

About 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine

2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine (PubChem CID 164653228) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine.

Molecular Properties

Compound Name2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine
PubChem CID164653228
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine
SMILESCC1(C(N)CC2CC=CC2)CCCS1
InChIInChI=1S/C12H21NS/c1-12(7-4-8-14-12)11(13)9-10-5-2-3-6-10/h2-3,10-11H,4-9,13H2,1H3
InChIKeySZOBWJCIABAHAE-UHFFFAOYSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.96
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-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine?
The IUPAC name of 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine (CID 164653228) is 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine.
What is the SMILES notation for 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine?
The canonical SMILES for 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine is CC1(C(N)CC2CC=CC2)CCCS1.
What is the InChIKey of 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine?
The InChIKey is SZOBWJCIABAHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-12(7-4-8-14-12)11(13)9-10-5-2-3-6-10/h2-3,10-11H,4-9,13H2,1H3.
What are the key properties of 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine?
2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine has a molecular weight of 211.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-3-en-1-yl-1-(2-methylthiolan-2-yl)ethanamine is sourced from PubChem (CID 164653228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).