(3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate

C10H12O3S — CID 171476794

IUPAC(3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate
SMILESCSc1c(C)cc(OC(=O)O)cc1C
InChIInChI=1S/C10H12O3S/c1-6-4-8(13-10(11)12)5-7(2)9(6)14-3/h4-5H,1-3H3,(H,11,12)
InChIKeyFIGUEMUMGZYXAD-UHFFFAOYSA-N
MW212.27 g/mol
LogP3.08
Rot. Bonds2

About (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate

(3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate (PubChem CID 171476794) has the molecular formula C10H12O3S and a molecular weight of 212.27 g/mol. Its IUPAC name is (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate
PubChem CID171476794
Molecular FormulaC10H12O3S
Molecular Weight212.27 g/mol
Exact Mass212.05
IUPAC Name(3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate
SMILESCSc1c(C)cc(OC(=O)O)cc1C
InChIInChI=1S/C10H12O3S/c1-6-4-8(13-10(11)12)5-7(2)9(6)14-3/h4-5H,1-3H3,(H,11,12)
InChIKeyFIGUEMUMGZYXAD-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate?
The IUPAC name of (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate (CID 171476794) is (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate.
What is the SMILES notation for (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate?
The canonical SMILES for (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate is CSc1c(C)cc(OC(=O)O)cc1C.
What is the InChIKey of (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate?
The InChIKey is FIGUEMUMGZYXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3S/c1-6-4-8(13-10(11)12)5-7(2)9(6)14-3/h4-5H,1-3H3,(H,11,12).
What are the key properties of (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate?
(3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate has a molecular weight of 212.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-methylsulfanylphenyl) hydrogen carbonate is sourced from PubChem (CID 171476794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).