methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate

C10H16O4S2 — CID 10084183

IUPACmethyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate
SMILESCCOC(=S)SC1CCOC(C(=O)OC)C1
InChIInChI=1S/C10H16O4S2/c1-3-13-10(15)16-7-4-5-14-8(6-7)9(11)12-2/h7-8H,3-6H2,1-2H3
InChIKeyKLBZBOLTOKXOBB-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.76
Rot. Bonds3

About methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate

methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate (PubChem CID 10084183) has the molecular formula C10H16O4S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate
PubChem CID10084183
Molecular FormulaC10H16O4S2
Molecular Weight264.37 g/mol
Exact Mass264.05
IUPAC Namemethyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate
SMILESCCOC(=S)SC1CCOC(C(=O)OC)C1
InChIInChI=1S/C10H16O4S2/c1-3-13-10(15)16-7-4-5-14-8(6-7)9(11)12-2/h7-8H,3-6H2,1-2H3
InChIKeyKLBZBOLTOKXOBB-UHFFFAOYSA-N
XLogP1.76
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Kynurenine impurity 4
CID 89743574
(3S,6S)-3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 89743618
(3S,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 89743627
(3R,6R)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 89743628
(3R,6S)-3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 89743659
(3R,6R)-3,6-bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 89743661
(3R,6S)-3,6-bis(2-methylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 89743678
3,6-Bis(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 123724218
2-Hexanoyloxy-4-methylsulfanylbutanoic acid
CID 124168186
[5-(2-Dimethylsulfonioethyl)-3,6-dioxo-1,4-dioxan-2-yl]methyl-dimethylsulfanium
CID 140613417
Methylsulfanylethane;3-(2-methylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 145623127
ethylsulfanylethane;(3S)-3-(2-ethylsulfanylethyl)-1,4-dioxane-2,5-dione
CID 145623131

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate (CID 10084183) is methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate is CCOC(=S)SC1CCOC(C(=O)OC)C1.
What is the InChIKey of methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate?
The InChIKey is KLBZBOLTOKXOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S2/c1-3-13-10(15)16-7-4-5-14-8(6-7)9(11)12-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate?
methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate has a molecular weight of 264.37 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethoxycarbothioylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 10084183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).