bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate

C14H26O7S — CID 21028529

IUPACbis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCC(C)CCOC(=O)CC(SOOO)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O7S/c1-10(2)5-7-18-13(15)9-12(22-21-20-17)14(16)19-8-6-11(3)4/h10-12,17H,5-9H2,1-4H3
InChIKeyBPLZNEOMSOMAOY-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.99
Rot. Bonds12

About bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate

bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 21028529) has the molecular formula C14H26O7S and a molecular weight of 338.42 g/mol. Its IUPAC name is bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Namebis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
PubChem CID21028529
Molecular FormulaC14H26O7S
Molecular Weight338.42 g/mol
Exact Mass338.14
IUPAC Namebis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
SMILESCC(C)CCOC(=O)CC(SOOO)C(=O)OCCC(C)C
InChIInChI=1S/C14H26O7S/c1-10(2)5-7-18-13(15)9-12(22-21-20-17)14(16)19-8-6-11(3)4/h10-12,17H,5-9H2,1-4H3
InChIKeyBPLZNEOMSOMAOY-UHFFFAOYSA-N
XLogP2.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
CID 22892681
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
4-O-(3,4,4,5,5-pentafluoropentan-2-yl) 1-O-(3,4,4,5,5-pentafluoropentyl) 2-(trioxidanylsulfanyl)butanedioate
CID 59488992
4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
CID 59791310
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
bis(3,3,4,4,5,5,6,6-octafluorohexyl) 2-(trioxidanylsulfanyl)butanedioate
CID 58898969
bis(3-methylbutyl) 2-(benzenecarbonothioylsulfanyl)butanedioate
CID 58846464
CID 172702360
CID 172702360
bis(3-methylbutyl) tetradecanedioate
CID 87116358
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
bis(2,4-dimethylpentan-3-yl) 2-(trioxidanylsulfanyl)butanedioate;bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate;bis(4-methylpentan-2-yl) 2-(trioxidanylsulfanyl)butanedioate;dihexan-2-yl 2-(trioxidanylsulfanyl)butanedioate;methane;2-[2-[2-(2-tetradecan-7-yloxyethoxy)ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[2-[2-(2-tetradecan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]acetic acid;2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid;2-[2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 158675289

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate (CID 21028529) is bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate is CC(C)CCOC(=O)CC(SOOO)C(=O)OCCC(C)C.
What is the InChIKey of bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is BPLZNEOMSOMAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O7S/c1-10(2)5-7-18-13(15)9-12(22-21-20-17)14(16)19-8-6-11(3)4/h10-12,17H,5-9H2,1-4H3.
What are the key properties of bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate?
bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 338.42 g/mol, XLogP of 2.99, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 21028529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).