2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate

C19H28O3S3 — CID 155765053

IUPAC2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate
SMILESCCSC(=S)SC(CC(C)(CC)C(=O)OCCOC)c1ccccc1
InChIInChI=1S/C19H28O3S3/c1-5-19(3,17(20)22-13-12-21-4)14-16(25-18(23)24-6-2)15-10-8-7-9-11-15/h7-11,16H,5-6,12-14H2,1-4H3
InChIKeyHETIORSFKPCFGG-UHFFFAOYSA-N
MW400.63 g/mol
LogP5.49
Rot. Bonds10

About 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate

2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate (PubChem CID 155765053) has the molecular formula C19H28O3S3 and a molecular weight of 400.63 g/mol. Its IUPAC name is 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate.

Molecular Properties

Compound Name2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate
PubChem CID155765053
Molecular FormulaC19H28O3S3
Molecular Weight400.63 g/mol
Exact Mass400.12
IUPAC Name2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate
SMILESCCSC(=S)SC(CC(C)(CC)C(=O)OCCOC)c1ccccc1
InChIInChI=1S/C19H28O3S3/c1-5-19(3,17(20)22-13-12-21-4)14-16(25-18(23)24-6-2)15-10-8-7-9-11-15/h7-11,16H,5-6,12-14H2,1-4H3
InChIKeyHETIORSFKPCFGG-UHFFFAOYSA-N
XLogP5.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate with MolForge

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Related Compounds

1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614
1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 162692175
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
2-[2-chloro-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methyl-3-oxopropyl]-7-ethoxy-2,6,6-trimethyl-7-oxo-4-phenylheptanoic acid
CID 155765011
S-[(1R)-3,3,3-trichloro-1-phenylpropyl] ethanethioate
CID 177481865
1-methoxy-4,4-dimethyl-2-phenylhexan-3-one
CID 70904640
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
S-ethyl 5-chloro-3,3-dimethyl-5-phenylpentanethioate
CID 88671945
1-O-methyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4-dimethyl-4-(2-phenylbutyl)pentanedioate
CID 90244525
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798
methyl 2-phenyl-2-(3-silylpropylsulfanylcarbothioylsulfanyl)acetate
CID 123193287

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate?
The IUPAC name of 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate (CID 155765053) is 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate.
What is the SMILES notation for 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate?
The canonical SMILES for 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate is CCSC(=S)SC(CC(C)(CC)C(=O)OCCOC)c1ccccc1.
What is the InChIKey of 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate?
The InChIKey is HETIORSFKPCFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3S3/c1-5-19(3,17(20)22-13-12-21-4)14-16(25-18(23)24-6-2)15-10-8-7-9-11-15/h7-11,16H,5-6,12-14H2,1-4H3.
What are the key properties of 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate?
2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate has a molecular weight of 400.63 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-ethyl-4-ethylsulfanylcarbothioylsulfanyl-2-methyl-4-phenylbutanoate is sourced from PubChem (CID 155765053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).