N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine

C14H21NS — CID 80527826

IUPACN-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
SMILESCC(NCC1(C)CCCS1)c1ccccc1
InChIInChI=1S/C14H21NS/c1-12(13-7-4-3-5-8-13)15-11-14(2)9-6-10-16-14/h3-5,7-8,12,15H,6,9-11H2,1-2H3
InChIKeyRFHVMYOXBNPVDD-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.62
Rot. Bonds4

About N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine

N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine (PubChem CID 80527826) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
PubChem CID80527826
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
SMILESCC(NCC1(C)CCCS1)c1ccccc1
InChIInChI=1S/C14H21NS/c1-12(13-7-4-3-5-8-13)15-11-14(2)9-6-10-16-14/h3-5,7-8,12,15H,6,9-11H2,1-2H3
InChIKeyRFHVMYOXBNPVDD-UHFFFAOYSA-N
XLogP3.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine 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-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine (CID 80527826) is N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine is CC(NCC1(C)CCCS1)c1ccccc1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine?
The InChIKey is RFHVMYOXBNPVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-12(13-7-4-3-5-8-13)15-11-14(2)9-6-10-16-14/h3-5,7-8,12,15H,6,9-11H2,1-2H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine?
N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine has a molecular weight of 235.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine is sourced from PubChem (CID 80527826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).