2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine

C12H25NO2S — CID 66474168

IUPAC2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSCCC1OCCCO1
InChIInChI=1S/C12H25NO2S/c1-3-13(4-2)7-11-16-10-6-12-14-8-5-9-15-12/h12H,3-11H2,1-2H3
InChIKeyAXVZWPUARAEUNP-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.21
Rot. Bonds8

About 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine (PubChem CID 66474168) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine
PubChem CID66474168
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSCCC1OCCCO1
InChIInChI=1S/C12H25NO2S/c1-3-13(4-2)7-11-16-10-6-12-14-8-5-9-15-12/h12H,3-11H2,1-2H3
InChIKeyAXVZWPUARAEUNP-UHFFFAOYSA-N
XLogP2.21
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine (CID 66474168) is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine is CCN(CC)CCSCCC1OCCCO1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine?
The InChIKey is AXVZWPUARAEUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-13(4-2)7-11-16-10-6-12-14-8-5-9-15-12/h12H,3-11H2,1-2H3.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine?
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine has a molecular weight of 247.40 g/mol, XLogP of 2.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 66474168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).