ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)

C20H26O6S2 — CID 87208179

IUPACethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
SMILESO=C(O)CC(S)c1ccccc1.O=C(O)CC(S)c1ccccc1.OCCO
InChIInChI=1S/2C9H10O2S.C2H6O2/c2*10-9(11)6-8(12)7-4-2-1-3-5-7;3-1-2-4/h2*1-5,8,12H,6H2,(H,10,11);3-4H,1-2H2
InChIKeyVHUDCRBKKUAZFH-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.24
Rot. Bonds7

About ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)

ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid) (PubChem CID 87208179) has the molecular formula C20H26O6S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid).

Molecular Properties

Compound Nameethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
PubChem CID87208179
Molecular FormulaC20H26O6S2
Molecular Weight426.56 g/mol
Exact Mass426.12
IUPAC Nameethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
SMILESO=C(O)CC(S)c1ccccc1.O=C(O)CC(S)c1ccccc1.OCCO
InChIInChI=1S/2C9H10O2S.C2H6O2/c2*10-9(11)6-8(12)7-4-2-1-3-5-7;3-1-2-4/h2*1-5,8,12H,6H2,(H,10,11);3-4H,1-2H2
InChIKeyVHUDCRBKKUAZFH-UHFFFAOYSA-N
XLogP3.24
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 53.24
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

bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
CID 87494521
3-chloro-3-phenylpropanoic acid
CID 22742526
2-phenylbutanedioic acid
CID 161009404
2-chloro-N-(2-phenyl-2-sulfanylethyl)acetamide
CID 57036315
ethane-1,2-diol;2-phenylpropanoic acid
CID 175461834
4-methyl-3-phenylpentanoic acid
CID 3249521
europium;tris(2-phenylbutanedioic acid)
CID 156846982
4-oxo-3-phenyl-5-sulfanylpentanoic acid
CID 57219313
benzhydrylbenzene;2-sulfanylacetic acid
CID 87429481
3-phenyl-3-sulfanylpropane-1,1-diol
CID 145478594
4-hydroxy-3-(2-hydroxyethylamino)-4-phenylbutanoic acid
CID 82347220
[(1S)-3-hydroxy-1-phenylpropyl]carbamothioic S-acid
CID 142183585

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)?
The IUPAC name of ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid) (CID 87208179) is ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid).
What is the SMILES notation for ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)?
The canonical SMILES for ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid) is O=C(O)CC(S)c1ccccc1.O=C(O)CC(S)c1ccccc1.OCCO.
What is the InChIKey of ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)?
The InChIKey is VHUDCRBKKUAZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H10O2S.C2H6O2/c2*10-9(11)6-8(12)7-4-2-1-3-5-7;3-1-2-4/h2*1-5,8,12H,6H2,(H,10,11);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)?
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid) has a molecular weight of 426.56 g/mol, XLogP of 3.24, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid) is sourced from PubChem (CID 87208179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).