bis(2-methylpropyl) 2-sulfanylbutanedioate

C12H22O4S — CID 3017591

IUPACbis(2-methylpropyl) 2-sulfanylbutanedioate
SMILESCC(C)COC(=O)CC(S)C(=O)OCC(C)C
InChIInChI=1S/C12H22O4S/c1-8(2)6-15-11(13)5-10(17)12(14)16-7-9(3)4/h8-10,17H,5-7H2,1-4H3
InChIKeyUEOGGTWLWHHFID-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.07
Rot. Bonds7

About bis(2-methylpropyl) 2-sulfanylbutanedioate

bis(2-methylpropyl) 2-sulfanylbutanedioate (PubChem CID 3017591) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-sulfanylbutanedioate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-sulfanylbutanedioate
PubChem CID3017591
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Namebis(2-methylpropyl) 2-sulfanylbutanedioate
SMILESCC(C)COC(=O)CC(S)C(=O)OCC(C)C
InChIInChI=1S/C12H22O4S/c1-8(2)6-15-11(13)5-10(17)12(14)16-7-9(3)4/h8-10,17H,5-7H2,1-4H3
InChIKeyUEOGGTWLWHHFID-UHFFFAOYSA-N
XLogP2.07
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
2-methylpropyl 2-sulfanylpentanoate
CID 87341273
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
(2S)-2-methyl-5-(2-methylpropoxy)-5-oxopentanoic acid
CID 10856553
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-methylpropyl dipropan-2-yl methanetricarboxylate
CID 14383844
4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid
CID 135128257
[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
CID 11087487
2-methylpropyl 2-methylpropanoate;propan-2-yl 3-methylbutanoate
CID 167651922
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859
trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride
CID 24835876

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-sulfanylbutanedioate?
The IUPAC name of bis(2-methylpropyl) 2-sulfanylbutanedioate (CID 3017591) is bis(2-methylpropyl) 2-sulfanylbutanedioate.
What is the SMILES notation for bis(2-methylpropyl) 2-sulfanylbutanedioate?
The canonical SMILES for bis(2-methylpropyl) 2-sulfanylbutanedioate is CC(C)COC(=O)CC(S)C(=O)OCC(C)C.
What is the InChIKey of bis(2-methylpropyl) 2-sulfanylbutanedioate?
The InChIKey is UEOGGTWLWHHFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-8(2)6-15-11(13)5-10(17)12(14)16-7-9(3)4/h8-10,17H,5-7H2,1-4H3.
What are the key properties of bis(2-methylpropyl) 2-sulfanylbutanedioate?
bis(2-methylpropyl) 2-sulfanylbutanedioate has a molecular weight of 262.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-sulfanylbutanedioate is sourced from PubChem (CID 3017591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).