2-hydroxy-2-phenylpropanebis(thioic S-acid)

C9H8O3S2 — CID 54385929

IUPAC2-hydroxy-2-phenylpropanebis(thioic S-acid)
SMILESO=C(S)C(O)(C(=O)S)c1ccccc1
InChIInChI=1S/C9H8O3S2/c10-7(13)9(12,8(11)14)6-4-2-1-3-5-6/h1-5,12H,(H,10,13)(H,11,14)
InChIKeyVDFPLOOBUJZSGW-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.79
Rot. Bonds3

About 2-hydroxy-2-phenylpropanebis(thioic S-acid)

2-hydroxy-2-phenylpropanebis(thioic S-acid) (PubChem CID 54385929) has the molecular formula C9H8O3S2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-hydroxy-2-phenylpropanebis(thioic S-acid).

Molecular Properties

Compound Name2-hydroxy-2-phenylpropanebis(thioic S-acid)
PubChem CID54385929
Molecular FormulaC9H8O3S2
Molecular Weight228.29 g/mol
Exact Mass227.99
IUPAC Name2-hydroxy-2-phenylpropanebis(thioic S-acid)
SMILESO=C(S)C(O)(C(=O)S)c1ccccc1
InChIInChI=1S/C9H8O3S2/c10-7(13)9(12,8(11)14)6-4-2-1-3-5-6/h1-5,12H,(H,10,13)(H,11,14)
InChIKeyVDFPLOOBUJZSGW-UHFFFAOYSA-N
XLogP0.79
TPSA54.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336800
(2R,3R)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336799
2,2,3-triphenylpropanethioic S-acid
CID 154321900
2-methyl-2-phenylbutanethioic S-acid
CID 87854025
CID 161419410
CID 161419410
(2R)-2-hydroxy-2-phenylpropanoic acid
CID 736858
ethane;2-hydroxy-2,2-diphenylacetic acid
CID 143307418
2-methyl-2-(tritylamino)propanoic acid
CID 71215938
diphenylmethanediol;dihydrochloride
CID 174953837
2-hydroxy-2-phenyl-2-sulfanylacetonitrile
CID 54416139
2-[dihydroxy(phenyl)methyl]propanedioic acid
CID 67817052
2-amino-2-hydroxy-2-phenylacetamide
CID 149436781

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phenylpropanebis(thioic S-acid)?
The IUPAC name of 2-hydroxy-2-phenylpropanebis(thioic S-acid) (CID 54385929) is 2-hydroxy-2-phenylpropanebis(thioic S-acid).
What is the SMILES notation for 2-hydroxy-2-phenylpropanebis(thioic S-acid)?
The canonical SMILES for 2-hydroxy-2-phenylpropanebis(thioic S-acid) is O=C(S)C(O)(C(=O)S)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-phenylpropanebis(thioic S-acid)?
The InChIKey is VDFPLOOBUJZSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S2/c10-7(13)9(12,8(11)14)6-4-2-1-3-5-6/h1-5,12H,(H,10,13)(H,11,14).
What are the key properties of 2-hydroxy-2-phenylpropanebis(thioic S-acid)?
2-hydroxy-2-phenylpropanebis(thioic S-acid) has a molecular weight of 228.29 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phenylpropanebis(thioic S-acid) is sourced from PubChem (CID 54385929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).