N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine

C10H19NS — CID 80622829

IUPACN,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCCS1
InChIInChI=1S/C10H19NS/c1-8(2)7-9(11-3)10-5-4-6-12-10/h7,9-11H,4-6H2,1-3H3
InChIKeyQQPXVFJGDKUTDB-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.44
Rot. Bonds3

About N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine

N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine (PubChem CID 80622829) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine
PubChem CID80622829
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC NameN,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine
SMILESCNC(C=C(C)C)C1CCCS1
InChIInChI=1S/C10H19NS/c1-8(2)7-9(11-3)10-5-4-6-12-10/h7,9-11H,4-6H2,1-3H3
InChIKeyQQPXVFJGDKUTDB-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
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,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine?
The IUPAC name of N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine (CID 80622829) is N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine.
What is the SMILES notation for N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine?
The canonical SMILES for N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine is CNC(C=C(C)C)C1CCCS1.
What is the InChIKey of N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine?
The InChIKey is QQPXVFJGDKUTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-8(2)7-9(11-3)10-5-4-6-12-10/h7,9-11H,4-6H2,1-3H3.
What are the key properties of N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine?
N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine has a molecular weight of 185.34 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,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine is sourced from PubChem (CID 80622829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).