3-ethynylbenzenecarbothioic S-acid

C9H6OS — CID 87270198

IUPAC3-ethynylbenzenecarbothioic S-acid
SMILESC#Cc1cccc(C(=O)S)c1
InChIInChI=1S/C9H6OS/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
InChIKeyVQHZUAXUGISMQX-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.74
Rot. Bonds1

About 3-ethynylbenzenecarbothioic S-acid

3-ethynylbenzenecarbothioic S-acid (PubChem CID 87270198) has the molecular formula C9H6OS and a molecular weight of 162.21 g/mol. Its IUPAC name is 3-ethynylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name3-ethynylbenzenecarbothioic S-acid
PubChem CID87270198
Molecular FormulaC9H6OS
Molecular Weight162.21 g/mol
Exact Mass162.01
IUPAC Name3-ethynylbenzenecarbothioic S-acid
SMILESC#Cc1cccc(C(=O)S)c1
InChIInChI=1S/C9H6OS/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
InChIKeyVQHZUAXUGISMQX-UHFFFAOYSA-N
XLogP1.74
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethynylbenzenecarbothioic S-acid?
The IUPAC name of 3-ethynylbenzenecarbothioic S-acid (CID 87270198) is 3-ethynylbenzenecarbothioic S-acid.
What is the SMILES notation for 3-ethynylbenzenecarbothioic S-acid?
The canonical SMILES for 3-ethynylbenzenecarbothioic S-acid is C#Cc1cccc(C(=O)S)c1.
What is the InChIKey of 3-ethynylbenzenecarbothioic S-acid?
The InChIKey is VQHZUAXUGISMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11).
What are the key properties of 3-ethynylbenzenecarbothioic S-acid?
3-ethynylbenzenecarbothioic S-acid has a molecular weight of 162.21 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynylbenzenecarbothioic S-acid is sourced from PubChem (CID 87270198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).