S-ethyl 4-methylbenzenecarbothioate

C10H12OS — CID 11182981

IUPACS-ethyl 4-methylbenzenecarbothioate
SMILESCCSC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12OS/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyJJLWSRBOLXFWER-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.89
Rot. Bonds2

About S-ethyl 4-methylbenzenecarbothioate

S-ethyl 4-methylbenzenecarbothioate (PubChem CID 11182981) has the molecular formula C10H12OS and a molecular weight of 180.27 g/mol. Its IUPAC name is S-ethyl 4-methylbenzenecarbothioate.

Molecular Properties

Compound NameS-ethyl 4-methylbenzenecarbothioate
PubChem CID11182981
Molecular FormulaC10H12OS
Molecular Weight180.27 g/mol
Exact Mass180.06
IUPAC NameS-ethyl 4-methylbenzenecarbothioate
SMILESCCSC(=O)c1ccc(C)cc1
InChIInChI=1S/C10H12OS/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChIKeyJJLWSRBOLXFWER-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-(2-cyanoethyl) 4-methylbenzenecarbothioate
CID 146534454
S-(3-chloro-2-methyl-3-oxopropyl) 4-methylbenzenecarbothioate
CID 23347620
ethane;ethyl 4-methylbenzoate
CID 142095143
ethane;4-methylbenzoyl iodide
CID 142151570
S-ethyl 3-(4-methylphenyl)propanethioate
CID 161024746
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
(4-methylphenyl)methyl ethylsulfanylformate
CID 22961917
ethane;4-methylbenzohydrazide
CID 143952809
ethane;4-methyl-N,N-dipropylbenzamide
CID 143600655
ethane;4-methylaniline;propanoic acid
CID 143544103
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
3-(2-deuterio-4-methylbenzoyl)sulfanyl-2-methylpropanoic acid
CID 57168642

Frequently Asked Questions

What is the IUPAC name of S-ethyl 4-methylbenzenecarbothioate?
The IUPAC name of S-ethyl 4-methylbenzenecarbothioate (CID 11182981) is S-ethyl 4-methylbenzenecarbothioate.
What is the SMILES notation for S-ethyl 4-methylbenzenecarbothioate?
The canonical SMILES for S-ethyl 4-methylbenzenecarbothioate is CCSC(=O)c1ccc(C)cc1.
What is the InChIKey of S-ethyl 4-methylbenzenecarbothioate?
The InChIKey is JJLWSRBOLXFWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of S-ethyl 4-methylbenzenecarbothioate?
S-ethyl 4-methylbenzenecarbothioate has a molecular weight of 180.27 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl 4-methylbenzenecarbothioate is sourced from PubChem (CID 11182981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).