2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)

C14H32O7S2 — CID 174496086

IUPAC2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCCC(C)OC(C)CC.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C8H18O.2C2H4O2S.C2H6O2/c1-5-7(3)9-8(4)6-2;2*3-2(4)1-5;3-1-2-4/h7-8H,5-6H2,1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyYDSIOCHGHHYONC-UHFFFAOYSA-N
MW376.54 g/mol
LogP1.57
Rot. Bonds7

About 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)

2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (PubChem CID 174496086) has the molecular formula C14H32O7S2 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Name2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
PubChem CID174496086
Molecular FormulaC14H32O7S2
Molecular Weight376.54 g/mol
Exact Mass376.16
IUPAC Name2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCCC(C)OC(C)CC.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C8H18O.2C2H4O2S.C2H6O2/c1-5-7(3)9-8(4)6-2;2*3-2(4)1-5;3-1-2-4/h7-8H,5-6H2,1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyYDSIOCHGHHYONC-UHFFFAOYSA-N
XLogP1.57
TPSA124.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 51.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yloxybutane;ethanol
CID 88614162
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
ethane-1,2-diol;3-methyl-1-(3-methylbutoxy)butane;bis(2-sulfanylacetic acid)
CID 174646492
2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 174575627
2,3-di(butan-2-yloxy)butanedioic acid
CID 87883512
2-butan-2-yloxybutane;3-methylbutan-1-ol
CID 175296093
azane;2-butan-2-yloxybutane
CID 87187028
docosanoic acid;ethane-1,2-diol;bis(2-sulfanylacetic acid)
CID 159242732
2-sulfanylacetic acid;1-sulfanylethanol
CID 87683546
ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
CID 174510482
2-butan-2-yloxypropan-1-ol;fluoromethane
CID 145107348

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The IUPAC name of 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (CID 174496086) is 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid).
What is the SMILES notation for 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The canonical SMILES for 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is CCC(C)OC(C)CC.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The InChIKey is YDSIOCHGHHYONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.2C2H4O2S.C2H6O2/c1-5-7(3)9-8(4)6-2;2*3-2(4)1-5;3-1-2-4/h7-8H,5-6H2,1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid) has a molecular weight of 376.54 g/mol, XLogP of 1.57, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxybutane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174496086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).