1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole

C14H16N2O2S — CID 66685968

IUPAC1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole
SMILESCC1(n2ccnc2)OCC(CSc2ccccc2)O1
InChIInChI=1S/C14H16N2O2S/c1-14(16-8-7-15-11-16)17-9-12(18-14)10-19-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyCTDKMOOYLNRWHK-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.72
Rot. Bonds4

About 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole

1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole (PubChem CID 66685968) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole.

Molecular Properties

Compound Name1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole
PubChem CID66685968
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole
SMILESCC1(n2ccnc2)OCC(CSc2ccccc2)O1
InChIInChI=1S/C14H16N2O2S/c1-14(16-8-7-15-11-16)17-9-12(18-14)10-19-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3
InChIKeyCTDKMOOYLNRWHK-UHFFFAOYSA-N
XLogP2.72
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole?
The IUPAC name of 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole (CID 66685968) is 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole.
What is the SMILES notation for 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole?
The canonical SMILES for 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole is CC1(n2ccnc2)OCC(CSc2ccccc2)O1.
What is the InChIKey of 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole?
The InChIKey is CTDKMOOYLNRWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(16-8-7-15-11-16)17-9-12(18-14)10-19-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole?
1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole has a molecular weight of 276.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(phenylsulfanylmethyl)-1,3-dioxolan-2-yl]imidazole is sourced from PubChem (CID 66685968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).