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

C11H26O6S2 — CID 174575627

IUPAC2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCC(C)(C)C.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C5H12.2C2H4O2S.C2H6O2/c1-5(2,3)4;2*3-2(4)1-5;3-1-2-4/h1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyDWHXQHTVDRBPJP-UHFFFAOYSA-N
MW318.46 g/mol
LogP1.02
Rot. Bonds3

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

2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (PubChem CID 174575627) has the molecular formula C11H26O6S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Name2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
PubChem CID174575627
Molecular FormulaC11H26O6S2
Molecular Weight318.46 g/mol
Exact Mass318.12
IUPAC Name2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)
SMILESCC(C)(C)C.O=C(O)CS.O=C(O)CS.OCCO
InChIInChI=1S/C5H12.2C2H4O2S.C2H6O2/c1-5(2,3)4;2*3-2(4)1-5;3-1-2-4/h1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2
InChIKeyDWHXQHTVDRBPJP-UHFFFAOYSA-N
XLogP1.02
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 51.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane-1,2-diol;bis(2-sulfanylacetic acid);hydrate
CID 175262329
ethane-1,2-diol;hydroperoxymethane;bis(2-sulfanylacetic acid)
CID 174802010
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730
ethane-1,2-diol;prop-1-ene;bis(2-sulfanylacetic acid)
CID 174510482
ethane-1,2-diol;4-oxopentanoic acid;bis(2-sulfanylacetic acid)
CID 174753066
cobalt;2-sulfanylacetic acid
CID 88801503
CID 57473469
CID 57473469
manganese;2-sulfanylacetic acid
CID 175094975
2-sulfanylacetic acid;hydrochloride
CID 87316601
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 53442619
2,2-bis(hydroxymethyl)propane-1,3-diol;2-sulfanylacetic acid
CID 87122527
1,3-dihydroxypropan-2-one;bis(2-sulfanylacetic acid)
CID 88802606

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The IUPAC name of 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) (CID 174575627) is 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid).
What is the SMILES notation for 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The canonical SMILES for 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is CC(C)(C)C.O=C(O)CS.O=C(O)CS.OCCO.
What is the InChIKey of 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
The InChIKey is DWHXQHTVDRBPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12.2C2H4O2S.C2H6O2/c1-5(2,3)4;2*3-2(4)1-5;3-1-2-4/h1-4H3;2*5H,1H2,(H,3,4);3-4H,1-2H2.
What are the key properties of 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid)?
2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) has a molecular weight of 318.46 g/mol, XLogP of 1.02, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane-1,2-diol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 174575627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).