1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate

C30H44N2O6S5 — CID 118530775

IUPAC1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(SC)cc1)C(=O)OCCSCCSCCO)C(=O)Sc1nnc(C)s1
InChIInChI=1S/C30H44N2O6S5/c1-8-29(5,26(36)43-27-32-31-21(2)42-27)20-30(6,25(35)37-14-16-41-18-17-40-15-13-33)19-28(3,4)24(34)38-22-9-11-23(39-7)12-10-22/h9-12,33H,8,13-20H2,1-7H3
InChIKeyXSYOYWZVZFRSFM-UHFFFAOYSA-N
MW689.03 g/mol
LogP7.02
Rot. Bonds19

About 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate

1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate (PubChem CID 118530775) has the molecular formula C30H44N2O6S5 and a molecular weight of 689.03 g/mol. Its IUPAC name is 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate.

Molecular Properties

Compound Name1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate
PubChem CID118530775
Molecular FormulaC30H44N2O6S5
Molecular Weight689.03 g/mol
Exact Mass688.18
IUPAC Name1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(SC)cc1)C(=O)OCCSCCSCCO)C(=O)Sc1nnc(C)s1
InChIInChI=1S/C30H44N2O6S5/c1-8-29(5,26(36)43-27-32-31-21(2)42-27)20-30(6,25(35)37-14-16-41-18-17-40-15-13-33)19-28(3,4)24(34)38-22-9-11-23(39-7)12-10-22/h9-12,33H,8,13-20H2,1-7H3
InChIKeyXSYOYWZVZFRSFM-UHFFFAOYSA-N
XLogP7.02
TPSA115.68 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.03
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 1-O-(4-methylsulfanylphenyl) 5-O-(thiophen-2-ylmethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 118530772
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
1-O-(2-hydroxyethyl) 5-O-(2,2,2-tribromoethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59343000
butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
CID 58133001
6-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxycarbonyl]-2-ethyl-2,4,6,8-tetramethyl-8-(2-methyl-2-phenoxycarbonylbutyl)-4-phenoxycarbonylnonanedioic acid
CID 118052116
3-O-tert-butyl 1-O-(4-hydroxyphenyl) 5-O-[2-(2,3,5-triiodobenzoyl)oxyethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 171726420
7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
CID 58224480
7-(2-acetyloxyethoxy)-4-ethoxycarbonyl-2-ethyl-2,4,6,6-tetramethyl-7-oxoheptanoic acid
CID 118602079
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
N'-hydroxy-2,2-dimethyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanimidamide
CID 77062476

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate?
The IUPAC name of 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate (CID 118530775) is 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate.
What is the SMILES notation for 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate?
The canonical SMILES for 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate is CCC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccc(SC)cc1)C(=O)OCCSCCSCCO)C(=O)Sc1nnc(C)s1.
What is the InChIKey of 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate?
The InChIKey is XSYOYWZVZFRSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O6S5/c1-8-29(5,26(36)43-27-32-31-21(2)42-27)20-30(6,25(35)37-14-16-41-18-17-40-15-13-33)19-28(3,4)24(34)38-22-9-11-23(39-7)12-10-22/h9-12,33H,8,13-20H2,1-7H3.
What are the key properties of 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate?
1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate has a molecular weight of 689.03 g/mol, XLogP of 7.02, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-[2-(2-hydroxyethylsulfanyl)ethylsulfanyl]ethyl] 5-O-(4-methylsulfanylphenyl) 2,4,4-trimethyl-2-[2-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylcarbonyl]butyl]pentanedioate is sourced from PubChem (CID 118530775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).