dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate

C22H42O5S — CID 57305452

IUPACdibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate
SMILESCCCCOC(=O)CC(S[C@@H](C)OCCCCCC(C)C)C(=O)OCCCC
InChIInChI=1S/C22H42O5S/c1-6-8-14-26-21(23)17-20(22(24)27-15-9-7-2)28-19(5)25-16-12-10-11-13-18(3)4/h18-20H,6-17H2,1-5H3/t19-,20?/m0/s1
InChIKeyLITXZMHODPMRIS-XJDOXCRVSA-N
MW418.64 g/mol
LogP5.74
Rot. Bonds18

About dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate

dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate (PubChem CID 57305452) has the molecular formula C22H42O5S and a molecular weight of 418.64 g/mol. Its IUPAC name is dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate.

Molecular Properties

Compound Namedibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate
PubChem CID57305452
Molecular FormulaC22H42O5S
Molecular Weight418.64 g/mol
Exact Mass418.28
IUPAC Namedibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate
SMILESCCCCOC(=O)CC(S[C@@H](C)OCCCCCC(C)C)C(=O)OCCCC
InChIInChI=1S/C22H42O5S/c1-6-8-14-26-21(23)17-20(22(24)27-15-9-7-2)28-19(5)25-16-12-10-11-13-18(3)4/h18-20H,6-17H2,1-5H3/t19-,20?/m0/s1
InChIKeyLITXZMHODPMRIS-XJDOXCRVSA-N
XLogP5.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.64
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Propanoic acid, 3,3'-thiobis-, 1,1'-bis(2-ethylhexyl) ester
CID 112063
Acetic acid, 2,2'-thiobis-, 1,1'-diisooctyl ester
CID 121662
2-Decyltetradecyl 3-[3-(2-decyltetradecoxy)-3-oxopropyl]sulfanylpropanoate
CID 85573958
Propanoic acid, 3,3'-thiobis-, 1,1'-diisooctyl ester
CID 117836
Bis(2-ethylhexyl) thiodivalerate
CID 14885133
4-Thia-heptane-1,2,6,7-tetracarboxylic acid tetrapentyl ester
CID 129659602
2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
Tetradecyl 3-((2-((2-ethylhexyl)oxy)-2-oxoethyl)thio)propionate
CID 3022899
16-Methylheptadecyl 3-tetradecylsulfanylpropanoate
CID 86251577
2-Heptylundecyl 3-dodecylsulfanylpropanoate
CID 170842592
Bis(2-ethylhexyl) 2-sulfanylbutanedioate
CID 12385825
11-Methyldodecyl 3-[3-(11-methyldodecoxy)-3-oxopropyl]sulfanylpropanoate
CID 18997728

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate?
The IUPAC name of dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate (CID 57305452) is dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate.
What is the SMILES notation for dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate?
The canonical SMILES for dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate is CCCCOC(=O)CC(S[C@@H](C)OCCCCCC(C)C)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate?
The InChIKey is LITXZMHODPMRIS-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H42O5S/c1-6-8-14-26-21(23)17-20(22(24)27-15-9-7-2)28-19(5)25-16-12-10-11-13-18(3)4/h18-20H,6-17H2,1-5H3/t19-,20?/m0/s1.
What are the key properties of dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate?
dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate has a molecular weight of 418.64 g/mol, XLogP of 5.74, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[(1S)-1-(6-methylheptoxy)ethyl]sulfanylbutanedioate is sourced from PubChem (CID 57305452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).