N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine

C12H17NOS — CID 115744184

IUPACN-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine
SMILESCSCc1ccc(NC2CCOC2)cc1
InChIInChI=1S/C12H17NOS/c1-15-9-10-2-4-11(5-3-10)13-12-6-7-14-8-12/h2-5,12-13H,6-9H2,1H3
InChIKeyYZDXSTZLEUUOCH-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.75
Rot. Bonds4

About N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine

N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine (PubChem CID 115744184) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine
PubChem CID115744184
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC NameN-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine
SMILESCSCc1ccc(NC2CCOC2)cc1
InChIInChI=1S/C12H17NOS/c1-15-9-10-2-4-11(5-3-10)13-12-6-7-14-8-12/h2-5,12-13H,6-9H2,1H3
InChIKeyYZDXSTZLEUUOCH-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
The IUPAC name of N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine (CID 115744184) is N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine.
What is the SMILES notation for N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
The canonical SMILES for N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine is CSCc1ccc(NC2CCOC2)cc1.
What is the InChIKey of N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
The InChIKey is YZDXSTZLEUUOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-15-9-10-2-4-11(5-3-10)13-12-6-7-14-8-12/h2-5,12-13H,6-9H2,1H3.
What are the key properties of N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine?
N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine has a molecular weight of 223.34 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylsulfanylmethyl)phenyl]oxolan-3-amine is sourced from PubChem (CID 115744184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).