(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate

C8H11NO5S — CID 129076824

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate
SMILESCc1oc(=O)oc1COC(=O)NCCS
InChIInChI=1S/C8H11NO5S/c1-5-6(14-8(11)13-5)4-12-7(10)9-2-3-15/h15H,2-4H2,1H3,(H,9,10)
InChIKeyCWYXTEAYFLJBQB-UHFFFAOYSA-N
MW233.24 g/mol
LogP0.70
Rot. Bonds4

About (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate

(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate (PubChem CID 129076824) has the molecular formula C8H11NO5S and a molecular weight of 233.24 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate
PubChem CID129076824
Molecular FormulaC8H11NO5S
Molecular Weight233.24 g/mol
Exact Mass233.04
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate
SMILESCc1oc(=O)oc1COC(=O)NCCS
InChIInChI=1S/C8H11NO5S/c1-5-6(14-8(11)13-5)4-12-7(10)9-2-3-15/h15H,2-4H2,1H3,(H,9,10)
InChIKeyCWYXTEAYFLJBQB-UHFFFAOYSA-N
XLogP0.70
TPSA81.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate (CID 129076824) is (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate is Cc1oc(=O)oc1COC(=O)NCCS.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate?
The InChIKey is CWYXTEAYFLJBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO5S/c1-5-6(14-8(11)13-5)4-12-7(10)9-2-3-15/h15H,2-4H2,1H3,(H,9,10).
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate?
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate has a molecular weight of 233.24 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-(2-sulfanylethyl)carbamate is sourced from PubChem (CID 129076824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).