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

C10H16N2O2S — CID 66472560

IUPAC2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole
SMILESCn1ccnc1SCCC1OCCCO1
InChIInChI=1S/C10H16N2O2S/c1-12-5-4-11-10(12)15-8-3-9-13-6-2-7-14-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyCIVLOKRGIXUYDM-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.67
Rot. Bonds4

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

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole (PubChem CID 66472560) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole
PubChem CID66472560
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole
SMILESCn1ccnc1SCCC1OCCCO1
InChIInChI=1S/C10H16N2O2S/c1-12-5-4-11-10(12)15-8-3-9-13-6-2-7-14-9/h4-5,9H,2-3,6-8H2,1H3
InChIKeyCIVLOKRGIXUYDM-UHFFFAOYSA-N
XLogP1.67
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole (CID 66472560) is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole is Cn1ccnc1SCCC1OCCCO1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole?
The InChIKey is CIVLOKRGIXUYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-12-5-4-11-10(12)15-8-3-9-13-6-2-7-14-9/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole?
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole has a molecular weight of 228.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-1-methylimidazole is sourced from PubChem (CID 66472560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).