1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine

C16H25NOS — CID 116524159

IUPAC1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C16H25NOS/c1-12(17-4)13-5-7-15(8-6-13)19-11-14-9-10-16(2,3)18-14/h5-8,12,14,17H,9-11H2,1-4H3
InChIKeyXGXCNZROUNONBV-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine

1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine (PubChem CID 116524159) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine
PubChem CID116524159
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(SCC2CCC(C)(C)O2)cc1
InChIInChI=1S/C16H25NOS/c1-12(17-4)13-5-7-15(8-6-13)19-11-14-9-10-16(2,3)18-14/h5-8,12,14,17H,9-11H2,1-4H3
InChIKeyXGXCNZROUNONBV-UHFFFAOYSA-N
XLogP4.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine 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-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine (CID 116524159) is 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine is CNC(C)c1ccc(SCC2CCC(C)(C)O2)cc1.
What is the InChIKey of 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine?
The InChIKey is XGXCNZROUNONBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12(17-4)13-5-7-15(8-6-13)19-11-14-9-10-16(2,3)18-14/h5-8,12,14,17H,9-11H2,1-4H3.
What are the key properties of 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine?
1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine has a molecular weight of 279.45 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenyl]-N-methylethanamine is sourced from PubChem (CID 116524159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).