S-ethynyl benzenecarbothioate

C9H6OS — CID 88520034

IUPACS-ethynyl benzenecarbothioate
SMILESC#CSC(=O)c1ccccc1
InChIInChI=1S/C9H6OS/c1-2-11-9(10)8-6-4-3-5-7-8/h1,3-7H
InChIKeyDOZWZTDQLCKSHZ-UHFFFAOYSA-N
MW162.21 g/mol
LogP2.15
Rot. Bonds1

About S-ethynyl benzenecarbothioate

S-ethynyl benzenecarbothioate (PubChem CID 88520034) has the molecular formula C9H6OS and a molecular weight of 162.21 g/mol. Its IUPAC name is S-ethynyl benzenecarbothioate.

Molecular Properties

Compound NameS-ethynyl benzenecarbothioate
PubChem CID88520034
Molecular FormulaC9H6OS
Molecular Weight162.21 g/mol
Exact Mass162.01
IUPAC NameS-ethynyl benzenecarbothioate
SMILESC#CSC(=O)c1ccccc1
InChIInChI=1S/C9H6OS/c1-2-11-9(10)8-6-4-3-5-7-8/h1,3-7H
InChIKeyDOZWZTDQLCKSHZ-UHFFFAOYSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-amino benzenecarbothioate
CID 569822
S-isocyanato benzenecarbothioate
CID 22254045
S-methylsulfanyl benzenecarbothioate
CID 15469185
bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
diphenylmethanone;hydron;fluoride
CID 21465824
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
diphenylmethanone
CID 3102
1,2-diphenylethane-1,2-dione;iron
CID 70488368
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
S-(2-methylhydrazinyl) benzenecarbothioate
CID 90998429

Frequently Asked Questions

What is the IUPAC name of S-ethynyl benzenecarbothioate?
The IUPAC name of S-ethynyl benzenecarbothioate (CID 88520034) is S-ethynyl benzenecarbothioate.
What is the SMILES notation for S-ethynyl benzenecarbothioate?
The canonical SMILES for S-ethynyl benzenecarbothioate is C#CSC(=O)c1ccccc1.
What is the InChIKey of S-ethynyl benzenecarbothioate?
The InChIKey is DOZWZTDQLCKSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6OS/c1-2-11-9(10)8-6-4-3-5-7-8/h1,3-7H.
What are the key properties of S-ethynyl benzenecarbothioate?
S-ethynyl benzenecarbothioate has a molecular weight of 162.21 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethynyl benzenecarbothioate is sourced from PubChem (CID 88520034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).