2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine

C₁₄H₂₁NO₂S — CID 113429660

About 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine

2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine (PubChem CID 113429660) has the molecular formula C₁₄H₂₁NO₂S and a molecular weight of 267.39 g/mol. Its IUPAC name is 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine
• PubChem CID: 113429660
• Molecular Formula: C₁₄H₂₁NO₂S
• Molecular Weight: 267.39 g/mol
• Exact Mass: 267.13
• IUPAC Name: 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine
• SMILES: CC1(C)OCC(NC2CCCc3sccc32)CO1
• InChI: InChI=1S/C14H21NO2S/c1-14(2)16-8-10(9-17-14)15-12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3
• InChIKey: GHHQFQAFAVBSDO-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.39
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?

The IUPAC name of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine (CID 113429660) is 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine.

What is the SMILES notation for 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?

The canonical SMILES for 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine is CC1(C)OCC(NC2CCCc3sccc32)CO1.

What is the InChIKey of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?

The InChIKey is GHHQFQAFAVBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2)16-8-10(9-17-14)15-12-4-3-5-13-11(12)6-7-18-13/h6-7,10,12,15H,3-5,8-9H2,1-2H3.

What are the key properties of 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine?

2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine has a molecular weight of 267.39 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-1,3-dioxan-5-amine is sourced from PubChem (CID 113429660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113429660 — identifiers, structure, computed properties (public domain)

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