N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine

C14H29NOS — CID 114114868

IUPACN-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine
SMILESCCOCC(NC1CSCCC1(C)C)C(C)C
InChIInChI=1S/C14H29NOS/c1-6-16-9-12(11(2)3)15-13-10-17-8-7-14(13,4)5/h11-13,15H,6-10H2,1-5H3
InChIKeyYWEOFNSVPSWHEV-UHFFFAOYSA-N
MW259.46 g/mol
LogP3.17
Rot. Bonds6

About N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine

N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine (PubChem CID 114114868) has the molecular formula C14H29NOS and a molecular weight of 259.46 g/mol. Its IUPAC name is N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine
PubChem CID114114868
Molecular FormulaC14H29NOS
Molecular Weight259.46 g/mol
Exact Mass259.20
IUPAC NameN-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine
SMILESCCOCC(NC1CSCCC1(C)C)C(C)C
InChIInChI=1S/C14H29NOS/c1-6-16-9-12(11(2)3)15-13-10-17-8-7-14(13,4)5/h11-13,15H,6-10H2,1-5H3
InChIKeyYWEOFNSVPSWHEV-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-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 N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine?
The IUPAC name of N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine (CID 114114868) is N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine?
The canonical SMILES for N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine is CCOCC(NC1CSCCC1(C)C)C(C)C.
What is the InChIKey of N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine?
The InChIKey is YWEOFNSVPSWHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NOS/c1-6-16-9-12(11(2)3)15-13-10-17-8-7-14(13,4)5/h11-13,15H,6-10H2,1-5H3.
What are the key properties of N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine?
N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine has a molecular weight of 259.46 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxy-3-methylbutan-2-yl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 114114868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).