ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine

C14H27NOS — CID 178104497

IUPACethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine
SMILESCC.CC(C)C#CCN(C)C1CCS(=O)CC1
InChIInChI=1S/C12H21NOS.C2H6/c1-11(2)5-4-8-13(3)12-6-9-15(14)10-7-12;1-2/h11-12H,6-10H2,1-3H3;1-2H3
InChIKeyAYXCFCHPQMBIDT-UHFFFAOYSA-N
MW257.44 g/mol
LogP2.51
Rot. Bonds2

About ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine

ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine (PubChem CID 178104497) has the molecular formula C14H27NOS and a molecular weight of 257.44 g/mol. Its IUPAC name is ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine.

Molecular Properties

Compound Nameethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine
PubChem CID178104497
Molecular FormulaC14H27NOS
Molecular Weight257.44 g/mol
Exact Mass257.18
IUPAC Nameethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine
SMILESCC.CC(C)C#CCN(C)C1CCS(=O)CC1
InChIInChI=1S/C12H21NOS.C2H6/c1-11(2)5-4-8-13(3)12-6-9-15(14)10-7-12;1-2/h11-12H,6-10H2,1-3H3;1-2H3
InChIKeyAYXCFCHPQMBIDT-UHFFFAOYSA-N
XLogP2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.44
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine?
The IUPAC name of ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine (CID 178104497) is ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine.
What is the SMILES notation for ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine?
The canonical SMILES for ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine is CC.CC(C)C#CCN(C)C1CCS(=O)CC1.
What is the InChIKey of ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine?
The InChIKey is AYXCFCHPQMBIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS.C2H6/c1-11(2)5-4-8-13(3)12-6-9-15(14)10-7-12;1-2/h11-12H,6-10H2,1-3H3;1-2H3.
What are the key properties of ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine?
ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine has a molecular weight of 257.44 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-(4-methylpent-2-ynyl)-1-oxothian-4-amine is sourced from PubChem (CID 178104497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).