S-[(4-methylsulfanylphenyl)methyl] ethanethioate

C10H12OS2 — CID 130358219

IUPACS-[(4-methylsulfanylphenyl)methyl] ethanethioate
SMILESCSc1ccc(CSC(C)=O)cc1
InChIInChI=1S/C10H12OS2/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyLALWGNGFZRTIBF-UHFFFAOYSA-N
MW212.34 g/mol
LogP3.19
Rot. Bonds3

About S-[(4-methylsulfanylphenyl)methyl] ethanethioate

S-[(4-methylsulfanylphenyl)methyl] ethanethioate (PubChem CID 130358219) has the molecular formula C10H12OS2 and a molecular weight of 212.34 g/mol. Its IUPAC name is S-[(4-methylsulfanylphenyl)methyl] ethanethioate.

Molecular Properties

Compound NameS-[(4-methylsulfanylphenyl)methyl] ethanethioate
PubChem CID130358219
Molecular FormulaC10H12OS2
Molecular Weight212.34 g/mol
Exact Mass212.03
IUPAC NameS-[(4-methylsulfanylphenyl)methyl] ethanethioate
SMILESCSc1ccc(CSC(C)=O)cc1
InChIInChI=1S/C10H12OS2/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChIKeyLALWGNGFZRTIBF-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[[4-[4-(acetylsulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355031
S-[[4-(sulfanylmethyl)phenyl]methyl] ethanethioate
CID 91715719
S-[[4-[4-(sulfanylmethyl)phenyl]phenyl]methyl] ethanethioate
CID 101355030
S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] ethanethioate
CID 174369159
S-benzyl ethanethioate;propanoic acid
CID 157378732
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
4-methylsulfanylphenol;propan-2-one
CID 158861841
S-[(6-chloro-3-pyridinyl)methyl] ethanethioate
CID 6420468
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
1-ethyl-4-methylsulfanylbenzene
CID 142218139
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310

Frequently Asked Questions

What is the IUPAC name of S-[(4-methylsulfanylphenyl)methyl] ethanethioate?
The IUPAC name of S-[(4-methylsulfanylphenyl)methyl] ethanethioate (CID 130358219) is S-[(4-methylsulfanylphenyl)methyl] ethanethioate.
What is the SMILES notation for S-[(4-methylsulfanylphenyl)methyl] ethanethioate?
The canonical SMILES for S-[(4-methylsulfanylphenyl)methyl] ethanethioate is CSc1ccc(CSC(C)=O)cc1.
What is the InChIKey of S-[(4-methylsulfanylphenyl)methyl] ethanethioate?
The InChIKey is LALWGNGFZRTIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12OS2/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of S-[(4-methylsulfanylphenyl)methyl] ethanethioate?
S-[(4-methylsulfanylphenyl)methyl] ethanethioate has a molecular weight of 212.34 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(4-methylsulfanylphenyl)methyl] ethanethioate is sourced from PubChem (CID 130358219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).