tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid

C13H23NO5S — CID 175089820

IUPACtert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid
SMILESCSCC(C1OC(C)(C)OC1=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-12(2,3)14(11(16)17)8(7-20-6)9-10(15)19-13(4,5)18-9/h8-9H,7H2,1-6H3,(H,16,17)
InChIKeyIQNPULLUQFZBSI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.17
Rot. Bonds4

About tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid

tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid (PubChem CID 175089820) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid
PubChem CID175089820
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Nametert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid
SMILESCSCC(C1OC(C)(C)OC1=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H23NO5S/c1-12(2,3)14(11(16)17)8(7-20-6)9-10(15)19-13(4,5)18-9/h8-9H,7H2,1-6H3,(H,16,17)
InChIKeyIQNPULLUQFZBSI-UHFFFAOYSA-N
XLogP2.17
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid (CID 175089820) is tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid is CSCC(C1OC(C)(C)OC1=O)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid?
The InChIKey is IQNPULLUQFZBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-12(2,3)14(11(16)17)8(7-20-6)9-10(15)19-13(4,5)18-9/h8-9H,7H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid?
tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid has a molecular weight of 305.40 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-2-methylsulfanylethyl]carbamic acid is sourced from PubChem (CID 175089820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).