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

C13H17NS — CID 117313476

IUPAC1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(C3CSC3)cc2)CCC1
InChIInChI=1S/C13H17NS/c14-13(6-1-7-13)12-4-2-10(3-5-12)11-8-15-9-11/h2-5,11H,1,6-9,14H2
InChIKeyWANKPLFCEGQKOJ-UHFFFAOYSA-N
MW219.35 g/mol
LogP2.85
Rot. Bonds2

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

1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine (PubChem CID 117313476) has the molecular formula C13H17NS and a molecular weight of 219.35 g/mol. Its IUPAC name is 1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine
PubChem CID117313476
Molecular FormulaC13H17NS
Molecular Weight219.35 g/mol
Exact Mass219.11
IUPAC Name1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(C3CSC3)cc2)CCC1
InChIInChI=1S/C13H17NS/c14-13(6-1-7-13)12-4-2-10(3-5-12)11-8-15-9-11/h2-5,11H,1,6-9,14H2
InChIKeyWANKPLFCEGQKOJ-UHFFFAOYSA-N
XLogP2.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 52.85
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]cyclobutan-1-amine?
The IUPAC name of 1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine (CID 117313476) is 1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine is NC1(c2ccc(C3CSC3)cc2)CCC1.
What is the InChIKey of 1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine?
The InChIKey is WANKPLFCEGQKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NS/c14-13(6-1-7-13)12-4-2-10(3-5-12)11-8-15-9-11/h2-5,11H,1,6-9,14H2.
What are the key properties of 1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine?
1-[4-(thietan-3-yl)phenyl]cyclobutan-1-amine has a molecular weight of 219.35 g/mol, XLogP of 2.85, 2 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]cyclobutan-1-amine is sourced from PubChem (CID 117313476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).