4-carbonochloridoylbenzenecarbothioic S-acid

C8H5ClO2S — CID 11112864

IUPAC4-carbonochloridoylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H5ClO2S/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,11,12)
InChIKeyBZLUMGQNZDNQIO-UHFFFAOYSA-N
MW200.65 g/mol
LogP2.14
Rot. Bonds2

About 4-carbonochloridoylbenzenecarbothioic S-acid

4-carbonochloridoylbenzenecarbothioic S-acid (PubChem CID 11112864) has the molecular formula C8H5ClO2S and a molecular weight of 200.65 g/mol. Its IUPAC name is 4-carbonochloridoylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name4-carbonochloridoylbenzenecarbothioic S-acid
PubChem CID11112864
Molecular FormulaC8H5ClO2S
Molecular Weight200.65 g/mol
Exact Mass199.97
IUPAC Name4-carbonochloridoylbenzenecarbothioic S-acid
SMILESO=C(S)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C8H5ClO2S/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,11,12)
InChIKeyBZLUMGQNZDNQIO-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.65
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-carbonochloridoylbenzenecarbothioic S-acid?
The IUPAC name of 4-carbonochloridoylbenzenecarbothioic S-acid (CID 11112864) is 4-carbonochloridoylbenzenecarbothioic S-acid.
What is the SMILES notation for 4-carbonochloridoylbenzenecarbothioic S-acid?
The canonical SMILES for 4-carbonochloridoylbenzenecarbothioic S-acid is O=C(S)c1ccc(C(=O)Cl)cc1.
What is the InChIKey of 4-carbonochloridoylbenzenecarbothioic S-acid?
The InChIKey is BZLUMGQNZDNQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO2S/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,11,12).
What are the key properties of 4-carbonochloridoylbenzenecarbothioic S-acid?
4-carbonochloridoylbenzenecarbothioic S-acid has a molecular weight of 200.65 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonochloridoylbenzenecarbothioic S-acid is sourced from PubChem (CID 11112864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).