[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate

C16H23NO4S — CID 123892700

IUPAC[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate
SMILESCSCC(OC(=O)NCc1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C16H23NO4S/c1-16(2)19-10-13(21-16)14(11-22-3)20-15(18)17-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,17,18)
InChIKeyUSBAIDSHTODPIZ-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.80
Rot. Bonds6

About [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate

[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate (PubChem CID 123892700) has the molecular formula C16H23NO4S and a molecular weight of 325.43 g/mol. Its IUPAC name is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate.

Molecular Properties

Compound Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate
PubChem CID123892700
Molecular FormulaC16H23NO4S
Molecular Weight325.43 g/mol
Exact Mass325.13
IUPAC Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate
SMILESCSCC(OC(=O)NCc1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C16H23NO4S/c1-16(2)19-10-13(21-16)14(11-22-3)20-15(18)17-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,17,18)
InChIKeyUSBAIDSHTODPIZ-UHFFFAOYSA-N
XLogP2.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate?
The IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate (CID 123892700) is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate.
What is the SMILES notation for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate?
The canonical SMILES for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate is CSCC(OC(=O)NCc1ccccc1)C1COC(C)(C)O1.
What is the InChIKey of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate?
The InChIKey is USBAIDSHTODPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S/c1-16(2)19-10-13(21-16)14(11-22-3)20-15(18)17-9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,17,18).
What are the key properties of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate?
[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate has a molecular weight of 325.43 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylsulfanylethyl] N-benzylcarbamate is sourced from PubChem (CID 123892700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).