N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine

C11H21NS — CID 107133855

IUPACN,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine
SMILESCNCC(=CC1CCSC1)C(C)C
InChIInChI=1S/C11H21NS/c1-9(2)11(7-12-3)6-10-4-5-13-8-10/h6,9-10,12H,4-5,7-8H2,1-3H3
InChIKeyJEZUBNDAUQABHW-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.54
Rot. Bonds4

About N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine

N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine (PubChem CID 107133855) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine
PubChem CID107133855
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine
SMILESCNCC(=CC1CCSC1)C(C)C
InChIInChI=1S/C11H21NS/c1-9(2)11(7-12-3)6-10-4-5-13-8-10/h6,9-10,12H,4-5,7-8H2,1-3H3
InChIKeyJEZUBNDAUQABHW-UHFFFAOYSA-N
XLogP2.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.54
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-2-(thiolan-3-ylmethylidene)butan-1-amine?
The IUPAC name of N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine (CID 107133855) is N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine.
What is the SMILES notation for N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine?
The canonical SMILES for N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine is CNCC(=CC1CCSC1)C(C)C.
What is the InChIKey of N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine?
The InChIKey is JEZUBNDAUQABHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NS/c1-9(2)11(7-12-3)6-10-4-5-13-8-10/h6,9-10,12H,4-5,7-8H2,1-3H3.
What are the key properties of N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine?
N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine has a molecular weight of 199.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-(thiolan-3-ylmethylidene)butan-1-amine is sourced from PubChem (CID 107133855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).