1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine

C11H23NOS2 — CID 103035921

IUPAC1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CSCCS1
InChIInChI=1S/C11H23NOS2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10H,4-8,12H2,1-3H3
InChIKeyMCVPYXHSHBQIDQ-UHFFFAOYSA-N
MW249.44 g/mol
LogP2.37
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine

1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine (PubChem CID 103035921) has the molecular formula C11H23NOS2 and a molecular weight of 249.44 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine
PubChem CID103035921
Molecular FormulaC11H23NOS2
Molecular Weight249.44 g/mol
Exact Mass249.12
IUPAC Name1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CSCCS1
InChIInChI=1S/C11H23NOS2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10H,4-8,12H2,1-3H3
InChIKeyMCVPYXHSHBQIDQ-UHFFFAOYSA-N
XLogP2.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The IUPAC name of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine (CID 103035921) is 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine is COC(C)(C)CCC(N)C1CSCCS1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The InChIKey is MCVPYXHSHBQIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS2/c1-11(2,13-3)5-4-9(12)10-8-14-6-7-15-10/h9-10H,4-8,12H2,1-3H3.
What are the key properties of 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine?
1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine has a molecular weight of 249.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-4-methoxy-4-methylpentan-1-amine is sourced from PubChem (CID 103035921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).