sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate

C16H13NaO4S2 — CID 87734520

IUPACsodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate
SMILESO=C(O)COC(=S)c1ccccc1.[Na+].[O-]C(=S)c1ccccc1
InChIInChI=1S/C9H8O3S.C7H6OS.Na/c10-8(11)6-12-9(13)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-5H,6H2,(H,10,11);1-5H,(H,8,9);/q;;+1/p-1
InChIKeyACRQVKMDMKVQOI-UHFFFAOYSA-M
MW356.40 g/mol
LogP-0.81
Rot. Bonds4

About sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate

sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate (PubChem CID 87734520) has the molecular formula C16H13NaO4S2 and a molecular weight of 356.40 g/mol. Its IUPAC name is sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate.

Molecular Properties

Compound Namesodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate
PubChem CID87734520
Molecular FormulaC16H13NaO4S2
Molecular Weight356.40 g/mol
Exact Mass356.02
IUPAC Namesodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate
SMILESO=C(O)COC(=S)c1ccccc1.[Na+].[O-]C(=S)c1ccccc1
InChIInChI=1S/C9H8O3S.C7H6OS.Na/c10-8(11)6-12-9(13)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-5H,6H2,(H,10,11);1-5H,(H,8,9);/q;;+1/p-1
InChIKeyACRQVKMDMKVQOI-UHFFFAOYSA-M
XLogP-0.81
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 6452877
azanium benzoate
CID 15830
benzoate tetrahydrate
CID 18510013
triazanium;tribenzoate
CID 161450646
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CID 20537733
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CID 18679092

Frequently Asked Questions

What is the IUPAC name of sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate?
The IUPAC name of sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate (CID 87734520) is sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate.
What is the SMILES notation for sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate?
The canonical SMILES for sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate is O=C(O)COC(=S)c1ccccc1.[Na+].[O-]C(=S)c1ccccc1.
What is the InChIKey of sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate?
The InChIKey is ACRQVKMDMKVQOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8O3S.C7H6OS.Na/c10-8(11)6-12-9(13)7-4-2-1-3-5-7;8-7(9)6-4-2-1-3-5-6;/h1-5H,6H2,(H,10,11);1-5H,(H,8,9);/q;;+1/p-1.
What are the key properties of sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate?
sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate has a molecular weight of 356.40 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(benzenecarbonothioyloxy)acetic acid;thiobenzate is sourced from PubChem (CID 87734520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).