4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine

C11H23NOS — CID 82719855

IUPAC4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine
SMILESCC(C)(C)ONC1CSCCC1(C)C
InChIInChI=1S/C11H23NOS/c1-10(2,3)13-12-9-8-14-7-6-11(9,4)5/h9,12H,6-8H2,1-5H3
InChIKeyMSFVRIRXEYQVDZ-UHFFFAOYSA-N
MW217.38 g/mol
LogP2.84
Rot. Bonds2

About 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine

4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine (PubChem CID 82719855) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine
PubChem CID82719855
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine
SMILESCC(C)(C)ONC1CSCCC1(C)C
InChIInChI=1S/C11H23NOS/c1-10(2,3)13-12-9-8-14-7-6-11(9,4)5/h9,12H,6-8H2,1-5H3
InChIKeyMSFVRIRXEYQVDZ-UHFFFAOYSA-N
XLogP2.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine (CID 82719855) is 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine is CC(C)(C)ONC1CSCCC1(C)C.
What is the InChIKey of 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine?
The InChIKey is MSFVRIRXEYQVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(2,3)13-12-9-8-14-7-6-11(9,4)5/h9,12H,6-8H2,1-5H3.
What are the key properties of 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine?
4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine has a molecular weight of 217.38 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]thian-3-amine is sourced from PubChem (CID 82719855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).