2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)

C30H38O9S3 — CID 158848214

IUPAC2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)
SMILESCCC(CO)(CO)CO.O=C(O)C(S)c1ccccc1.O=C(O)C(S)c1ccccc1.O=C(O)C(S)c1ccccc1
InChIInChI=1S/3C8H8O2S.C6H14O3/c3*9-8(10)7(11)6-4-2-1-3-5-6;1-2-6(3-7,4-8)5-9/h3*1-5,7,11H,(H,9,10);7-9H,2-5H2,1H3
InChIKeyIZCMVWYNDRZUDQ-UHFFFAOYSA-N
MW638.83 g/mol
LogP4.59
Rot. Bonds10

About 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid) (PubChem CID 158848214) has the molecular formula C30H38O9S3 and a molecular weight of 638.83 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid).

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)
PubChem CID158848214
Molecular FormulaC30H38O9S3
Molecular Weight638.83 g/mol
Exact Mass638.17
IUPAC Name2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)
SMILESCCC(CO)(CO)CO.O=C(O)C(S)c1ccccc1.O=C(O)C(S)c1ccccc1.O=C(O)C(S)c1ccccc1
InChIInChI=1S/3C8H8O2S.C6H14O3/c3*9-8(10)7(11)6-4-2-1-3-5-6;1-2-6(3-7,4-8)5-9/h3*1-5,7,11H,(H,9,10);7-9H,2-5H2,1H3
InChIKeyIZCMVWYNDRZUDQ-UHFFFAOYSA-N
XLogP4.59
TPSA172.59 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 54.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
butanedioic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 159232448
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
methyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-phenylpropanoate
CID 106256464
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
CID 162247265
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-methyl-3-thiophen-2-ylpropanoic acid
CID 160563507
(2R)-2-amino-N-[3-(hydroxymethyl)pentan-3-yl]-2-phenylacetamide
CID 62520326
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;18-phenyloctadecanoic acid
CID 68846605
2-ethyl-4-hydroxy-3-phenylbutanoic acid
CID 57232329
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid;phthalic acid;propane-1,3-diol
CID 45157523
2-benzofuran-1,3-dione;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;hexanedioic acid
CID 155387606

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid) (CID 158848214) is 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid).
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid) is CCC(CO)(CO)CO.O=C(O)C(S)c1ccccc1.O=C(O)C(S)c1ccccc1.O=C(O)C(S)c1ccccc1.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)?
The InChIKey is IZCMVWYNDRZUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H8O2S.C6H14O3/c3*9-8(10)7(11)6-4-2-1-3-5-6;1-2-6(3-7,4-8)5-9/h3*1-5,7,11H,(H,9,10);7-9H,2-5H2,1H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid)?
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid) has a molecular weight of 638.83 g/mol, XLogP of 4.59, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(2-phenyl-2-sulfanylacetic acid) is sourced from PubChem (CID 158848214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).