2-ethynylbenzenecarbothioic S-acid

C9H6OS — CID 172841232

IUPAC2-ethynylbenzenecarbothioic S-acid
SMILESC#Cc1ccccc1C(=O)S
InChIInChI=1S/C9H6OS/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)
InChIKeyWUZSRGWMRLEIIU-UHFFFAOYSA-N
MW162.21 g/mol
LogP1.74
Rot. Bonds1

About 2-ethynylbenzenecarbothioic S-acid

2-ethynylbenzenecarbothioic S-acid (PubChem CID 172841232) has the molecular formula C9H6OS and a molecular weight of 162.21 g/mol. Its IUPAC name is 2-ethynylbenzenecarbothioic S-acid.

Molecular Properties

Compound Name2-ethynylbenzenecarbothioic S-acid
PubChem CID172841232
Molecular FormulaC9H6OS
Molecular Weight162.21 g/mol
Exact Mass162.01
IUPAC Name2-ethynylbenzenecarbothioic S-acid
SMILESC#Cc1ccccc1C(=O)S
InChIInChI=1S/C9H6OS/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11)
InChIKeyWUZSRGWMRLEIIU-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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Related Compounds

2-ethynylbenzoate
CID 22323782
2-ethynyl-N-phenylbenzamide
CID 25216325
ethyl 2-ethynylbenzoate
CID 11816148
2-(trichloromethyl)benzenecarbothioic S-acid
CID 141313140
2-hydroxybenzenecarbothioic S-acid;manganese
CID 88742356
3-ethynylbenzenecarbothioic S-acid
CID 87270198
1-[2-(2-ethynylanilino)phenyl]ethanone
CID 155291748
2-ethynyl-N-(3-methylbutyl)benzamide
CID 87312816
benzenecarbothioic S-acid;2-bromobenzenecarbothioic S-acid
CID 87850676
2-ethynyl-N-(2-sulfamoylphenyl)benzamide
CID 18544113
2-(2-ethynylphenyl)acetamide
CID 53342997
methyl 2-bromo-3-ethynylbenzoate
CID 118078006

Frequently Asked Questions

What is the IUPAC name of 2-ethynylbenzenecarbothioic S-acid?
The IUPAC name of 2-ethynylbenzenecarbothioic S-acid (CID 172841232) is 2-ethynylbenzenecarbothioic S-acid.
What is the SMILES notation for 2-ethynylbenzenecarbothioic S-acid?
The canonical SMILES for 2-ethynylbenzenecarbothioic S-acid is C#Cc1ccccc1C(=O)S.
What is the InChIKey of 2-ethynylbenzenecarbothioic S-acid?
The InChIKey is WUZSRGWMRLEIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS/c1-2-7-5-3-4-6-8(7)9(10)11/h1,3-6H,(H,10,11).
What are the key properties of 2-ethynylbenzenecarbothioic S-acid?
2-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 2-ethynylbenzenecarbothioic S-acid is sourced from PubChem (CID 172841232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).