methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid

C11H15NO2S — CID 20975687

IUPACmethyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid
SMILESCc1cc(N(C)C(=O)O)c(S)c(C)c1C
InChIInChI=1S/C11H15NO2S/c1-6-5-9(12(4)11(13)14)10(15)8(3)7(6)2/h5,15H,1-4H3,(H,13,14)
InChIKeyWUKWDBHYIGTOOQ-UHFFFAOYSA-N
MW225.31 g/mol
LogP3.01
Rot. Bonds1

About methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid

methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid (PubChem CID 20975687) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid.

Molecular Properties

Compound Namemethyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid
PubChem CID20975687
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Namemethyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid
SMILESCc1cc(N(C)C(=O)O)c(S)c(C)c1C
InChIInChI=1S/C11H15NO2S/c1-6-5-9(12(4)11(13)14)10(15)8(3)7(6)2/h5,15H,1-4H3,(H,13,14)
InChIKeyWUKWDBHYIGTOOQ-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid?
The IUPAC name of methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid (CID 20975687) is methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid.
What is the SMILES notation for methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid?
The canonical SMILES for methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid is Cc1cc(N(C)C(=O)O)c(S)c(C)c1C.
What is the InChIKey of methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid?
The InChIKey is WUKWDBHYIGTOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-6-5-9(12(4)11(13)14)10(15)8(3)7(6)2/h5,15H,1-4H3,(H,13,14).
What are the key properties of methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid?
methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid has a molecular weight of 225.31 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(3,4,5-trimethyl-2-sulfanylphenyl)carbamic acid is sourced from PubChem (CID 20975687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).