1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol

C19H39NO2S — CID 170150784

IUPAC1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol
SMILESCCCC(C)(C)OC(C)CC(C)(C)C(S)OCCC1(C)NC1C
InChIInChI=1S/C19H39NO2S/c1-9-10-18(6,7)22-14(2)13-17(4,5)16(23)21-12-11-19(8)15(3)20-19/h14-16,20,23H,9-13H2,1-8H3
InChIKeyQUPSLHWPQNGOAM-UHFFFAOYSA-N
MW345.59 g/mol
LogP4.80
Rot. Bonds11

About 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol

1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol (PubChem CID 170150784) has the molecular formula C19H39NO2S and a molecular weight of 345.59 g/mol. Its IUPAC name is 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol.

Molecular Properties

Compound Name1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol
PubChem CID170150784
Molecular FormulaC19H39NO2S
Molecular Weight345.59 g/mol
Exact Mass345.27
IUPAC Name1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol
SMILESCCCC(C)(C)OC(C)CC(C)(C)C(S)OCCC1(C)NC1C
InChIInChI=1S/C19H39NO2S/c1-9-10-18(6,7)22-14(2)13-17(4,5)16(23)21-12-11-19(8)15(3)20-19/h14-16,20,23H,9-13H2,1-8H3
InChIKeyQUPSLHWPQNGOAM-UHFFFAOYSA-N
XLogP4.80
TPSA40.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.59
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol 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 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol?
The IUPAC name of 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol (CID 170150784) is 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol.
What is the SMILES notation for 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol?
The canonical SMILES for 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol is CCCC(C)(C)OC(C)CC(C)(C)C(S)OCCC1(C)NC1C.
What is the InChIKey of 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol?
The InChIKey is QUPSLHWPQNGOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2S/c1-9-10-18(6,7)22-14(2)13-17(4,5)16(23)21-12-11-19(8)15(3)20-19/h14-16,20,23H,9-13H2,1-8H3.
What are the key properties of 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol?
1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol has a molecular weight of 345.59 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dimethylaziridin-2-yl)ethoxy]-2,2-dimethyl-4-(2-methylpentan-2-yloxy)pentane-1-thiol is sourced from PubChem (CID 170150784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).