2-phenylpropanebis(thioic S-acid)

C9H8O2S2 — CID 146504677

IUPAC2-phenylpropanebis(thioic S-acid)
SMILESO=C(S)C(C(=O)S)c1ccccc1
InChIInChI=1S/C9H8O2S2/c10-8(12)7(9(11)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,12)(H,11,13)
InChIKeyLIAYLEGDPPRGAG-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.68
Rot. Bonds3

About 2-phenylpropanebis(thioic S-acid)

2-phenylpropanebis(thioic S-acid) (PubChem CID 146504677) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-phenylpropanebis(thioic S-acid).

Molecular Properties

Compound Name2-phenylpropanebis(thioic S-acid)
PubChem CID146504677
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name2-phenylpropanebis(thioic S-acid)
SMILESO=C(S)C(C(=O)S)c1ccccc1
InChIInChI=1S/C9H8O2S2/c10-8(12)7(9(11)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,12)(H,11,13)
InChIKeyLIAYLEGDPPRGAG-UHFFFAOYSA-N
XLogP1.68
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-phenylpropanedioic acid;dihydrochloride
CID 68766431
calcium;hydride;2-phenylpropanedioic acid
CID 174516330
potassium;sodium;hydride;2-phenylpropanedioic acid
CID 174967648
(2R)-2-methoxy-2-phenylethanethioic S-acid
CID 10910184
2-oxo-3-phenylbutanedioic acid
CID 20555666
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
bis(carbamothioic S-acid);cumene
CID 87644989
2-phenylpropanedihydrazide
CID 11424318
(2S)-2-iodo-2-phenylacetic acid
CID 142067651
(2R,3S)-2-amino-3-phenylbutanethioic S-acid;hydrate;hydrochloride
CID 121216127
2-acetamido-2-phenylethanethioic S-acid
CID 54058419
2-methylidene-3-phenylbutanedioic acid
CID 22013183

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropanebis(thioic S-acid)?
The IUPAC name of 2-phenylpropanebis(thioic S-acid) (CID 146504677) is 2-phenylpropanebis(thioic S-acid).
What is the SMILES notation for 2-phenylpropanebis(thioic S-acid)?
The canonical SMILES for 2-phenylpropanebis(thioic S-acid) is O=C(S)C(C(=O)S)c1ccccc1.
What is the InChIKey of 2-phenylpropanebis(thioic S-acid)?
The InChIKey is LIAYLEGDPPRGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-8(12)7(9(11)13)6-4-2-1-3-5-6/h1-5,7H,(H,10,12)(H,11,13).
What are the key properties of 2-phenylpropanebis(thioic S-acid)?
2-phenylpropanebis(thioic S-acid) has a molecular weight of 212.29 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropanebis(thioic S-acid) is sourced from PubChem (CID 146504677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).