O-ethenyl 2,3-dimethylbenzenecarbothioate

C11H12OS — CID 54517016

IUPACO-ethenyl 2,3-dimethylbenzenecarbothioate
SMILESC=COC(=S)c1cccc(C)c1C
InChIInChI=1S/C11H12OS/c1-4-12-11(13)10-7-5-6-8(2)9(10)3/h4-7H,1H2,2-3H3
InChIKeyYNCLKIFBGDTONR-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.14
Rot. Bonds2

About O-ethenyl 2,3-dimethylbenzenecarbothioate

O-ethenyl 2,3-dimethylbenzenecarbothioate (PubChem CID 54517016) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is O-ethenyl 2,3-dimethylbenzenecarbothioate.

Molecular Properties

Compound NameO-ethenyl 2,3-dimethylbenzenecarbothioate
PubChem CID54517016
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC NameO-ethenyl 2,3-dimethylbenzenecarbothioate
SMILESC=COC(=S)c1cccc(C)c1C
InChIInChI=1S/C11H12OS/c1-4-12-11(13)10-7-5-6-8(2)9(10)3/h4-7H,1H2,2-3H3
InChIKeyYNCLKIFBGDTONR-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbenzamide;ethane
CID 143389789
(3E)-3-(2,3-dimethylphenyl)penta-1,3-diene-2-thiol
CID 143503279
fluoro 2,3-dimethylbenzoate
CID 174427719
2,3-dimethylbenzoyl iodide
CID 87941796
1-(2,3-dimethylphenyl)but-2-en-1-one
CID 54274552
N-[1-(2,3-dimethylphenyl)ethenyl]prop-1-en-2-amine
CID 143797983
(E)-3-(2,3-dimethylphenyl)but-2-enal
CID 71623071
1-(2,3-dimethylphenyl)oct-7-en-1-one
CID 107011226
(2,3-dimethylphenyl)-[(4-ethenylphenoxy)-dimethylsilyl]methanone
CID 18960351
CID 70499043
CID 70499043
aminomethyl 2,3-dimethylbenzoate
CID 66871801
O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate
CID 87664200

Frequently Asked Questions

What is the IUPAC name of O-ethenyl 2,3-dimethylbenzenecarbothioate?
The IUPAC name of O-ethenyl 2,3-dimethylbenzenecarbothioate (CID 54517016) is O-ethenyl 2,3-dimethylbenzenecarbothioate.
What is the SMILES notation for O-ethenyl 2,3-dimethylbenzenecarbothioate?
The canonical SMILES for O-ethenyl 2,3-dimethylbenzenecarbothioate is C=COC(=S)c1cccc(C)c1C.
What is the InChIKey of O-ethenyl 2,3-dimethylbenzenecarbothioate?
The InChIKey is YNCLKIFBGDTONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-4-12-11(13)10-7-5-6-8(2)9(10)3/h4-7H,1H2,2-3H3.
What are the key properties of O-ethenyl 2,3-dimethylbenzenecarbothioate?
O-ethenyl 2,3-dimethylbenzenecarbothioate has a molecular weight of 192.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethenyl 2,3-dimethylbenzenecarbothioate is sourced from PubChem (CID 54517016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).