4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine

C12H25NOS — CID 62994824

IUPAC4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine
SMILESCC(N)C(SC1CCOCC1)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-9(13)11(12(2,3)4)15-10-5-7-14-8-6-10/h9-11H,5-8,13H2,1-4H3
InChIKeyXTCFFZDWVRZXRH-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.66
Rot. Bonds3

About 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine

4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine (PubChem CID 62994824) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine.

Molecular Properties

Compound Name4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine
PubChem CID62994824
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine
SMILESCC(N)C(SC1CCOCC1)C(C)(C)C
InChIInChI=1S/C12H25NOS/c1-9(13)11(12(2,3)4)15-10-5-7-14-8-6-10/h9-11H,5-8,13H2,1-4H3
InChIKeyXTCFFZDWVRZXRH-UHFFFAOYSA-N
XLogP2.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine?
The IUPAC name of 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine (CID 62994824) is 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine.
What is the SMILES notation for 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine?
The canonical SMILES for 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine is CC(N)C(SC1CCOCC1)C(C)(C)C.
What is the InChIKey of 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine?
The InChIKey is XTCFFZDWVRZXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-9(13)11(12(2,3)4)15-10-5-7-14-8-6-10/h9-11H,5-8,13H2,1-4H3.
What are the key properties of 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine?
4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine has a molecular weight of 231.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-(oxan-4-ylsulfanyl)pentan-2-amine is sourced from PubChem (CID 62994824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).