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

C12H17NS — CID 117296864

IUPAC1-[4-(thietan-3-yl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(C2CSC2)cc1
InChIInChI=1S/C12H17NS/c1-9(13)6-10-2-4-11(5-3-10)12-7-14-8-12/h2-5,9,12H,6-8,13H2,1H3
InChIKeyOVIUUKJZDUJJQW-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.41
Rot. Bonds3

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

1-[4-(thietan-3-yl)phenyl]propan-2-amine (PubChem CID 117296864) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 1-[4-(thietan-3-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(thietan-3-yl)phenyl]propan-2-amine
PubChem CID117296864
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name1-[4-(thietan-3-yl)phenyl]propan-2-amine
SMILESCC(N)Cc1ccc(C2CSC2)cc1
InChIInChI=1S/C12H17NS/c1-9(13)6-10-2-4-11(5-3-10)12-7-14-8-12/h2-5,9,12H,6-8,13H2,1H3
InChIKeyOVIUUKJZDUJJQW-UHFFFAOYSA-N
XLogP2.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(thietan-3-yl)phenyl]propan-2-amine?
The IUPAC name of 1-[4-(thietan-3-yl)phenyl]propan-2-amine (CID 117296864) is 1-[4-(thietan-3-yl)phenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(thietan-3-yl)phenyl]propan-2-amine?
The canonical SMILES for 1-[4-(thietan-3-yl)phenyl]propan-2-amine is CC(N)Cc1ccc(C2CSC2)cc1.
What is the InChIKey of 1-[4-(thietan-3-yl)phenyl]propan-2-amine?
The InChIKey is OVIUUKJZDUJJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-9(13)6-10-2-4-11(5-3-10)12-7-14-8-12/h2-5,9,12H,6-8,13H2,1H3.
What are the key properties of 1-[4-(thietan-3-yl)phenyl]propan-2-amine?
1-[4-(thietan-3-yl)phenyl]propan-2-amine has a molecular weight of 207.34 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(thietan-3-yl)phenyl]propan-2-amine is sourced from PubChem (CID 117296864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).