sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate

C9H7NaO2S2 — CID 87734064

IUPACsodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate
SMILESO=C([S-])[C@H](O)C(=S)c1ccccc1.[Na+]
InChIInChI=1S/C9H8O2S2.Na/c10-7(9(11)13)8(12)6-4-2-1-3-5-6;/h1-5,7,10H,(H,11,13);/q;+1/p-1/t7-;/m1./s1
InChIKeyPEPPTDLCBGZKMK-OGFXRTJISA-M
MW234.28 g/mol
LogP-2.16
Rot. Bonds3

About sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate

sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate (PubChem CID 87734064) has the molecular formula C9H7NaO2S2 and a molecular weight of 234.28 g/mol. Its IUPAC name is sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate.

Molecular Properties

Compound Namesodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate
PubChem CID87734064
Molecular FormulaC9H7NaO2S2
Molecular Weight234.28 g/mol
Exact Mass233.98
IUPAC Namesodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate
SMILESO=C([S-])[C@H](O)C(=S)c1ccccc1.[Na+]
InChIInChI=1S/C9H8O2S2.Na/c10-7(9(11)13)8(12)6-4-2-1-3-5-6;/h1-5,7,10H,(H,11,13);/q;+1/p-1/t7-;/m1./s1
InChIKeyPEPPTDLCBGZKMK-OGFXRTJISA-M
XLogP-2.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate?
The IUPAC name of sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate (CID 87734064) is sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate.
What is the SMILES notation for sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate?
The canonical SMILES for sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate is O=C([S-])[C@H](O)C(=S)c1ccccc1.[Na+].
What is the InChIKey of sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate?
The InChIKey is PEPPTDLCBGZKMK-OGFXRTJISA-M. The full InChI is InChI=1S/C9H8O2S2.Na/c10-7(9(11)13)8(12)6-4-2-1-3-5-6;/h1-5,7,10H,(H,11,13);/q;+1/p-1/t7-;/m1./s1.
What are the key properties of sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate?
sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate has a molecular weight of 234.28 g/mol, XLogP of -2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-hydroxy-3-phenyl-3-sulfanylidenepropanethioate is sourced from PubChem (CID 87734064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).