2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate

C22H38O5S6 — CID 102404772

IUPAC2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
SMILESCC(C)CSC(=S)SC(C)(C)C(=O)OCCOCCOC(=O)C(C)(C)SC(=S)SCC(C)C
InChIInChI=1S/C22H38O5S6/c1-15(2)13-30-19(28)32-21(5,6)17(23)26-11-9-25-10-12-27-18(24)22(7,8)33-20(29)31-14-16(3)4/h15-16H,9-14H2,1-8H3
InChIKeySTEFXLOPOCQRDJ-UHFFFAOYSA-N
MW574.94 g/mol
LogP6.46
Rot. Bonds14

About 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate

2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate (PubChem CID 102404772) has the molecular formula C22H38O5S6 and a molecular weight of 574.94 g/mol. Its IUPAC name is 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate.

Molecular Properties

Compound Name2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
PubChem CID102404772
Molecular FormulaC22H38O5S6
Molecular Weight574.94 g/mol
Exact Mass574.10
IUPAC Name2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
SMILESCC(C)CSC(=S)SC(C)(C)C(=O)OCCOCCOC(=O)C(C)(C)SC(=S)SCC(C)C
InChIInChI=1S/C22H38O5S6/c1-15(2)13-30-19(28)32-21(5,6)17(23)26-11-9-25-10-12-27-18(24)22(7,8)33-20(29)31-14-16(3)4/h15-16H,9-14H2,1-8H3
InChIKeySTEFXLOPOCQRDJ-UHFFFAOYSA-N
XLogP6.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500574.94
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[5-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate
CID 132568180
2-prop-2-enoyloxyethyl 2-ethylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 129119303
propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
2-[2-[2-(2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoyl)oxyethoxy]ethoxy]ethyl 4-formylbenzoate
CID 101494206
but-3-enyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 98239886
3-[dimethyl-[3-(2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoyl)oxypropyl]silyl]oxypropyl 2-methyl-2-propylsulfanylcarbothioylsulfanylpropanoate
CID 58066845
ethyl 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881
2-(2-hydroxyethoxy)ethyl 2,2,3-trimethylbutanoate
CID 89246504
2-hexadecoxyethyl 2-methyl-2-[2-methyl-1-(2-pentadecyloxetan-3-yl)peroxypropan-2-yl]sulfanylcarbothioylsulfanylpropanoate
CID 58602015
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 2,2-dimethylpropanoate
CID 154107632
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-bromo-2-methylpropanoate
CID 11038281
2-(2-hydroxyethoxy)ethyl 3-hydroxy-2,2-dimethylpropanoate
CID 18552285

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
The IUPAC name of 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate (CID 102404772) is 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate.
What is the SMILES notation for 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
The canonical SMILES for 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate is CC(C)CSC(=S)SC(C)(C)C(=O)OCCOCCOC(=O)C(C)(C)SC(=S)SCC(C)C.
What is the InChIKey of 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
The InChIKey is STEFXLOPOCQRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5S6/c1-15(2)13-30-19(28)32-21(5,6)17(23)26-11-9-25-10-12-27-18(24)22(7,8)33-20(29)31-14-16(3)4/h15-16H,9-14H2,1-8H3.
What are the key properties of 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate?
2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate has a molecular weight of 574.94 g/mol, XLogP of 6.46, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoyl]oxyethoxy]ethyl 2-methyl-2-(2-methylpropylsulfanylcarbothioylsulfanyl)propanoate is sourced from PubChem (CID 102404772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).