ethane-1,2-diol;tris(3-sulfanylbutanoic acid)

C14H30O8S3 — CID 175745921

IUPACethane-1,2-diol;tris(3-sulfanylbutanoic acid)
SMILESCC(S)CC(=O)O.CC(S)CC(=O)O.CC(S)CC(=O)O.OCCO
InChIInChI=1S/3C4H8O2S.C2H6O2/c3*1-3(7)2-4(5)6;3-1-2-4/h3*3,7H,2H2,1H3,(H,5,6);3-4H,1-2H2
InChIKeySSOOZJHYOMCTFE-UHFFFAOYSA-N
MW422.59 g/mol
LogP1.31
Rot. Bonds7

About ethane-1,2-diol;tris(3-sulfanylbutanoic acid)

ethane-1,2-diol;tris(3-sulfanylbutanoic acid) (PubChem CID 175745921) has the molecular formula C14H30O8S3 and a molecular weight of 422.59 g/mol. Its IUPAC name is ethane-1,2-diol;tris(3-sulfanylbutanoic acid).

Molecular Properties

Compound Nameethane-1,2-diol;tris(3-sulfanylbutanoic acid)
PubChem CID175745921
Molecular FormulaC14H30O8S3
Molecular Weight422.59 g/mol
Exact Mass422.11
IUPAC Nameethane-1,2-diol;tris(3-sulfanylbutanoic acid)
SMILESCC(S)CC(=O)O.CC(S)CC(=O)O.CC(S)CC(=O)O.OCCO
InChIInChI=1S/3C4H8O2S.C2H6O2/c3*1-3(7)2-4(5)6;3-1-2-4/h3*3,7H,2H2,1H3,(H,5,6);3-4H,1-2H2
InChIKeySSOOZJHYOMCTFE-UHFFFAOYSA-N
XLogP1.31
TPSA152.36 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 51.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyldisulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306906
2-(2-hydroxyethylsulfanyl)ethanol;bis(3-sulfanylbutanoic acid)
CID 135306911
cyclohexane-1,1-diol;bis(3-sulfanylbutanoic acid)
CID 87478932
2-oxo-4-sulfanylpentanoic acid
CID 88696921
2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;tris(3-sulfanylbutanoic acid)
CID 162141314
3-methylbutanoic acid
CID 20849036
3-amino-4-sulfanylpentanoic acid
CID 57282100
argon;3-methylbutanoic acid
CID 158006921
CID 87948469
CID 87948469
1-carboxypropan-2-yl(oxo)sulfanium
CID 174263103
butane-1,3-diol;bis(4-sulfanylpentanoic acid)
CID 87924674
ethane-1,2-diol;bis(3-phenyl-3-sulfanylpropanoic acid)
CID 87208179

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;tris(3-sulfanylbutanoic acid)?
The IUPAC name of ethane-1,2-diol;tris(3-sulfanylbutanoic acid) (CID 175745921) is ethane-1,2-diol;tris(3-sulfanylbutanoic acid).
What is the SMILES notation for ethane-1,2-diol;tris(3-sulfanylbutanoic acid)?
The canonical SMILES for ethane-1,2-diol;tris(3-sulfanylbutanoic acid) is CC(S)CC(=O)O.CC(S)CC(=O)O.CC(S)CC(=O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;tris(3-sulfanylbutanoic acid)?
The InChIKey is SSOOZJHYOMCTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H8O2S.C2H6O2/c3*1-3(7)2-4(5)6;3-1-2-4/h3*3,7H,2H2,1H3,(H,5,6);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;tris(3-sulfanylbutanoic acid)?
ethane-1,2-diol;tris(3-sulfanylbutanoic acid) has a molecular weight of 422.59 g/mol, XLogP of 1.31, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;tris(3-sulfanylbutanoic acid) is sourced from PubChem (CID 175745921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).