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

C12H17NS — CID 117296889

IUPAC2-[4-(thietan-3-yl)phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(C2CSC2)cc1
InChIInChI=1S/C12H17NS/c1-12(2,13)11-5-3-9(4-6-11)10-7-14-8-10/h3-6,10H,7-8,13H2,1-2H3
InChIKeyMMVAUCVAEYSFQA-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.71
Rot. Bonds2

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

2-[4-(thietan-3-yl)phenyl]propan-2-amine (PubChem CID 117296889) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-[4-(thietan-3-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name2-[4-(thietan-3-yl)phenyl]propan-2-amine
PubChem CID117296889
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name2-[4-(thietan-3-yl)phenyl]propan-2-amine
SMILESCC(C)(N)c1ccc(C2CSC2)cc1
InChIInChI=1S/C12H17NS/c1-12(2,13)11-5-3-9(4-6-11)10-7-14-8-10/h3-6,10H,7-8,13H2,1-2H3
InChIKeyMMVAUCVAEYSFQA-UHFFFAOYSA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(thietan-3-yl)phenyl]propan-2-amine?
The IUPAC name of 2-[4-(thietan-3-yl)phenyl]propan-2-amine (CID 117296889) is 2-[4-(thietan-3-yl)phenyl]propan-2-amine.
What is the SMILES notation for 2-[4-(thietan-3-yl)phenyl]propan-2-amine?
The canonical SMILES for 2-[4-(thietan-3-yl)phenyl]propan-2-amine is CC(C)(N)c1ccc(C2CSC2)cc1.
What is the InChIKey of 2-[4-(thietan-3-yl)phenyl]propan-2-amine?
The InChIKey is MMVAUCVAEYSFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-12(2,13)11-5-3-9(4-6-11)10-7-14-8-10/h3-6,10H,7-8,13H2,1-2H3.
What are the key properties of 2-[4-(thietan-3-yl)phenyl]propan-2-amine?
2-[4-(thietan-3-yl)phenyl]propan-2-amine has a molecular weight of 207.34 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(thietan-3-yl)phenyl]propan-2-amine is sourced from PubChem (CID 117296889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).