2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine

C13H19NS — CID 117317126

IUPAC2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine
SMILESCC(C)(N)Cc1ccc(C2CSC2)cc1
InChIInChI=1S/C13H19NS/c1-13(2,14)7-10-3-5-11(6-4-10)12-8-15-9-12/h3-6,12H,7-9,14H2,1-2H3
InChIKeyXBBLCLYJMXLRKZ-UHFFFAOYSA-N
MW221.37 g/mol
LogP2.80
Rot. Bonds3

About 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine

2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine (PubChem CID 117317126) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine
PubChem CID117317126
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine
SMILESCC(C)(N)Cc1ccc(C2CSC2)cc1
InChIInChI=1S/C13H19NS/c1-13(2,14)7-10-3-5-11(6-4-10)12-8-15-9-12/h3-6,12H,7-9,14H2,1-2H3
InChIKeyXBBLCLYJMXLRKZ-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine (CID 117317126) is 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine is CC(C)(N)Cc1ccc(C2CSC2)cc1.
What is the InChIKey of 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine?
The InChIKey is XBBLCLYJMXLRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-13(2,14)7-10-3-5-11(6-4-10)12-8-15-9-12/h3-6,12H,7-9,14H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine?
2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine has a molecular weight of 221.37 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(thietan-3-yl)phenyl]propan-2-amine is sourced from PubChem (CID 117317126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).