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

C12H25NO3S — CID 103032103

IUPAC1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CCCCS1(=O)=O
InChIInChI=1S/C12H25NO3S/c1-12(2,16-3)8-7-10(13)11-6-4-5-9-17(11,14)15/h10-11H,4-9,13H2,1-3H3
InChIKeyIPRKAVPIXUTNNN-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.49
Rot. Bonds5

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

1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine (PubChem CID 103032103) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine.

Molecular Properties

Compound Name1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine
PubChem CID103032103
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine
SMILESCOC(C)(C)CCC(N)C1CCCCS1(=O)=O
InChIInChI=1S/C12H25NO3S/c1-12(2,16-3)8-7-10(13)11-6-4-5-9-17(11,14)15/h10-11H,4-9,13H2,1-3H3
InChIKeyIPRKAVPIXUTNNN-UHFFFAOYSA-N
XLogP1.49
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The IUPAC name of 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine (CID 103032103) is 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine.
What is the SMILES notation for 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The canonical SMILES for 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine is COC(C)(C)CCC(N)C1CCCCS1(=O)=O.
What is the InChIKey of 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine?
The InChIKey is IPRKAVPIXUTNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-12(2,16-3)8-7-10(13)11-6-4-5-9-17(11,14)15/h10-11H,4-9,13H2,1-3H3.
What are the key properties of 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine?
1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine has a molecular weight of 263.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-2-yl)-4-methoxy-4-methylpentan-1-amine is sourced from PubChem (CID 103032103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).