O-ethyl 2-methylbenzenecarbothioate

C10H12OS — CID 54521413

IUPACO-ethyl 2-methylbenzenecarbothioate
SMILESCCOC(=S)c1ccccc1C
InChIInChI=1S/C10H12OS/c1-3-11-10(12)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKeyYQCCYPHHJFCOHO-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.71
Rot. Bonds2

About O-ethyl 2-methylbenzenecarbothioate

O-ethyl 2-methylbenzenecarbothioate (PubChem CID 54521413) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is O-ethyl 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameO-ethyl 2-methylbenzenecarbothioate
PubChem CID54521413
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameO-ethyl 2-methylbenzenecarbothioate
SMILESCCOC(=S)c1ccccc1C
InChIInChI=1S/C10H12OS/c1-3-11-10(12)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKeyYQCCYPHHJFCOHO-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl 2-(diethylcarbamothioyl)benzenecarbothioate
CID 142771354
sodium;ethyl 2-methylbenzoate;hydride
CID 174396999
O-(2,3,4,5,6-pentafluorophenyl) 2-methylbenzenecarbothioate
CID 87664200
2-methylbenzamide;molecular hydrogen
CID 177161283
ethyl 4-(2-methylphenyl)-4-oxobutanoate
CID 24727317
O-ethyl 2-methyl-3-tri(propan-2-yl)silylbenzenecarbothioate
CID 141328478
propyl 2-methylbenzoate
CID 23432654
ethyl 3-chloro-3-(2-methylphenyl)prop-2-enoate
CID 86586403
O-[2-(diethylamino)ethyl] 2-hydroxybenzenecarbothioate
CID 136502075
(2-methylphenyl)-triethoxysilylmethanone
CID 66851287
2-methylbenzamide;phenol
CID 160508327
(2Z)-2-ethoxyimino-2-(2-methylphenyl)acetamide
CID 155375402

Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-methylbenzenecarbothioate?
The IUPAC name of O-ethyl 2-methylbenzenecarbothioate (CID 54521413) is O-ethyl 2-methylbenzenecarbothioate.
What is the SMILES notation for O-ethyl 2-methylbenzenecarbothioate?
The canonical SMILES for O-ethyl 2-methylbenzenecarbothioate is CCOC(=S)c1ccccc1C.
What is the InChIKey of O-ethyl 2-methylbenzenecarbothioate?
The InChIKey is YQCCYPHHJFCOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-3-11-10(12)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3.
What are the key properties of O-ethyl 2-methylbenzenecarbothioate?
O-ethyl 2-methylbenzenecarbothioate has a molecular weight of 180.27 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-methylbenzenecarbothioate is sourced from PubChem (CID 54521413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).