2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine

C11H17NOS — CID 130906122

IUPAC2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine
SMILESCc1ccc(CNC2CSC2(C)C)o1
InChIInChI=1S/C11H17NOS/c1-8-4-5-9(13-8)6-12-10-7-14-11(10,2)3/h4-5,10,12H,6-7H2,1-3H3
InChIKeyQXZLWUMYONWTOT-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.57
Rot. Bonds3

About 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine

2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine (PubChem CID 130906122) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine.

Molecular Properties

Compound Name2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine
PubChem CID130906122
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine
SMILESCc1ccc(CNC2CSC2(C)C)o1
InChIInChI=1S/C11H17NOS/c1-8-4-5-9(13-8)6-12-10-7-14-11(10,2)3/h4-5,10,12H,6-7H2,1-3H3
InChIKeyQXZLWUMYONWTOT-UHFFFAOYSA-N
XLogP2.57
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine?
The IUPAC name of 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine (CID 130906122) is 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine.
What is the SMILES notation for 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine?
The canonical SMILES for 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine is Cc1ccc(CNC2CSC2(C)C)o1.
What is the InChIKey of 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine?
The InChIKey is QXZLWUMYONWTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-8-4-5-9(13-8)6-12-10-7-14-11(10,2)3/h4-5,10,12H,6-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine?
2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine has a molecular weight of 211.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(5-methylfuran-2-yl)methyl]thietan-3-amine is sourced from PubChem (CID 130906122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).