2-(4-methylsulfanylphenyl)oxan-3-amine

C12H17NOS — CID 79364958

IUPAC2-(4-methylsulfanylphenyl)oxan-3-amine
SMILESCSc1ccc(C2OCCCC2N)cc1
InChIInChI=1S/C12H17NOS/c1-15-10-6-4-9(5-7-10)12-11(13)3-2-8-14-12/h4-7,11-12H,2-3,8,13H2,1H3
InChIKeyKBHKXYYUBHPHFT-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.59
Rot. Bonds2

About 2-(4-methylsulfanylphenyl)oxan-3-amine

2-(4-methylsulfanylphenyl)oxan-3-amine (PubChem CID 79364958) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)oxan-3-amine.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)oxan-3-amine
PubChem CID79364958
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name2-(4-methylsulfanylphenyl)oxan-3-amine
SMILESCSc1ccc(C2OCCCC2N)cc1
InChIInChI=1S/C12H17NOS/c1-15-10-6-4-9(5-7-10)12-11(13)3-2-8-14-12/h4-7,11-12H,2-3,8,13H2,1H3
InChIKeyKBHKXYYUBHPHFT-UHFFFAOYSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)oxan-3-amine?
The IUPAC name of 2-(4-methylsulfanylphenyl)oxan-3-amine (CID 79364958) is 2-(4-methylsulfanylphenyl)oxan-3-amine.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)oxan-3-amine?
The canonical SMILES for 2-(4-methylsulfanylphenyl)oxan-3-amine is CSc1ccc(C2OCCCC2N)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)oxan-3-amine?
The InChIKey is KBHKXYYUBHPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c1-15-10-6-4-9(5-7-10)12-11(13)3-2-8-14-12/h4-7,11-12H,2-3,8,13H2,1H3.
What are the key properties of 2-(4-methylsulfanylphenyl)oxan-3-amine?
2-(4-methylsulfanylphenyl)oxan-3-amine has a molecular weight of 223.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)oxan-3-amine is sourced from PubChem (CID 79364958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).