S-ethylsulfanyl 2-methylbenzenecarbothioate

C10H12OS2 — CID 87154325

IUPACS-ethylsulfanyl 2-methylbenzenecarbothioate
SMILESCCSSC(=O)c1ccccc1C
InChIInChI=1S/C10H12OS2/c1-3-12-13-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKeyLTGGYVLLUWTUIG-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.54
Rot. Bonds3

About S-ethylsulfanyl 2-methylbenzenecarbothioate

S-ethylsulfanyl 2-methylbenzenecarbothioate (PubChem CID 87154325) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is S-ethylsulfanyl 2-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-ethylsulfanyl 2-methylbenzenecarbothioate
PubChem CID87154325
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC NameS-ethylsulfanyl 2-methylbenzenecarbothioate
SMILESCCSSC(=O)c1ccccc1C
InChIInChI=1S/C10H12OS2/c1-3-12-13-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKeyLTGGYVLLUWTUIG-UHFFFAOYSA-N
XLogP3.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methylsulfanyl 2-methylbenzenecarbothioate
CID 87154728
S-(trifluoromethyl) 2-methylbenzenecarbothioate
CID 172699793
1-(2-methylphenyl)butane-1,2-dione
CID 69199618
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
(2-methylphenyl)-triethoxysilylmethanone
CID 66851287
N-ethylsulfonyl-2-methylbenzamide
CID 18331687
1-(2-methylphenyl)-2-methylsulfanylethanone
CID 14815227
ethane;1-(2-methylphenyl)ethanone
CID 91374073
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
1-(2-methylphenyl)hex-2-en-1-one
CID 66890387
2-ethyl-2-methoxy-1-(2-methylphenyl)butan-1-one
CID 116747572

Frequently Asked Questions

What is the IUPAC name of S-ethylsulfanyl 2-methylbenzenecarbothioate?
The IUPAC name of S-ethylsulfanyl 2-methylbenzenecarbothioate (CID 87154325) is S-ethylsulfanyl 2-methylbenzenecarbothioate.
What is the SMILES notation for S-ethylsulfanyl 2-methylbenzenecarbothioate?
The canonical SMILES for S-ethylsulfanyl 2-methylbenzenecarbothioate is CCSSC(=O)c1ccccc1C.
What is the InChIKey of S-ethylsulfanyl 2-methylbenzenecarbothioate?
The InChIKey is LTGGYVLLUWTUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c1-3-12-13-10(11)9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3.
What are the key properties of S-ethylsulfanyl 2-methylbenzenecarbothioate?
S-ethylsulfanyl 2-methylbenzenecarbothioate has a molecular weight of 212.34 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethylsulfanyl 2-methylbenzenecarbothioate is sourced from PubChem (CID 87154325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).