diethyl 2-methylsulfanylcarbothioylhexanedioate

C12H20O4S2 — CID 10913356

IUPACdiethyl 2-methylsulfanylcarbothioylhexanedioate
SMILESCCOC(=O)CCCC(C(=O)OCC)C(=S)SC
InChIInChI=1S/C12H20O4S2/c1-4-15-10(13)8-6-7-9(12(17)18-3)11(14)16-5-2/h9H,4-8H2,1-3H3
InChIKeyOCYHDGKGJRPMQJ-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.59
Rot. Bonds8

About diethyl 2-methylsulfanylcarbothioylhexanedioate

diethyl 2-methylsulfanylcarbothioylhexanedioate (PubChem CID 10913356) has the molecular formula C12H20O4S2 and a molecular weight of 292.42 g/mol. Its IUPAC name is diethyl 2-methylsulfanylcarbothioylhexanedioate.

Molecular Properties

Compound Namediethyl 2-methylsulfanylcarbothioylhexanedioate
PubChem CID10913356
Molecular FormulaC12H20O4S2
Molecular Weight292.42 g/mol
Exact Mass292.08
IUPAC Namediethyl 2-methylsulfanylcarbothioylhexanedioate
SMILESCCOC(=O)CCCC(C(=O)OCC)C(=S)SC
InChIInChI=1S/C12H20O4S2/c1-4-15-10(13)8-6-7-9(12(17)18-3)11(14)16-5-2/h9H,4-8H2,1-3H3
InChIKeyOCYHDGKGJRPMQJ-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze diethyl 2-methylsulfanylcarbothioylhexanedioate 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

(2-Ethoxycarbothioylsulfanyl-2-methyl-5-oxohexyl) acetate
CID 101416961
5-O-ethyl 1-O-methyl 4-ethyl-2,2-bis(methylsulfanyl)pentanedioate
CID 134986656
[2-Ethoxycarbothioylsulfanyl-3-(2-oxothiolan-3-yl)propyl] acetate
CID 135045476
Methyl 2-(3-methoxy-3-oxopropyl)sulfanyl-3,5-dimethylhexanoate
CID 11380372
Ethyl 5-(2-sulfanylpropan-2-yl)thiolane-3-carboxylate
CID 19096319
S-[[(3R,5R)-5-(2-acetylsulfanylpropan-2-yl)-2-oxooxolan-3-yl]methyl] ethanethioate
CID 22856939
(3R,5R)-3-(methylsulfanylmethyl)-5-(2-methylsulfanylpropan-2-yl)oxolan-2-one
CID 22856943
trans-4-Ethoxycarbonyl-2-(1-mercapto-1-methylethyl)tetrahydrothiophene
CID 54037313
Ethyl 4-acetyloxy-6-ethanethioylsulfanyl-2-methylhexanoate
CID 59993613
cis-4-(1-Acetylthio-1-methylethyl)-2-acetylthiomethyl-4-butanolide
CID 86749069
Ethyl 3-ethoxycarbonylsulfanyl-4-methylpentanoate
CID 122588494
Ethyl 3-acetylsulfanyl-5-methylhexanoate
CID 134294475

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylsulfanylcarbothioylhexanedioate?
The IUPAC name of diethyl 2-methylsulfanylcarbothioylhexanedioate (CID 10913356) is diethyl 2-methylsulfanylcarbothioylhexanedioate.
What is the SMILES notation for diethyl 2-methylsulfanylcarbothioylhexanedioate?
The canonical SMILES for diethyl 2-methylsulfanylcarbothioylhexanedioate is CCOC(=O)CCCC(C(=O)OCC)C(=S)SC.
What is the InChIKey of diethyl 2-methylsulfanylcarbothioylhexanedioate?
The InChIKey is OCYHDGKGJRPMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4S2/c1-4-15-10(13)8-6-7-9(12(17)18-3)11(14)16-5-2/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-methylsulfanylcarbothioylhexanedioate?
diethyl 2-methylsulfanylcarbothioylhexanedioate has a molecular weight of 292.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylsulfanylcarbothioylhexanedioate is sourced from PubChem (CID 10913356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).