[2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate

C12H15NO2S — CID 66593662

IUPAC[2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate
SMILESC=C(C)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C12H15NO2S/c1-9(2)8-16-11-7-5-4-6-10(11)15-12(14)13-3/h4-7H,1,8H2,2-3H3,(H,13,14)
InChIKeyLHVQNNAUCOZEML-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.07
Rot. Bonds4

About [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate

[2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate (PubChem CID 66593662) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate
PubChem CID66593662
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name[2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate
SMILESC=C(C)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C12H15NO2S/c1-9(2)8-16-11-7-5-4-6-10(11)15-12(14)13-3/h4-7H,1,8H2,2-3H3,(H,13,14)
InChIKeyLHVQNNAUCOZEML-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate (CID 66593662) is [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate is C=C(C)CSc1ccccc1OC(=O)NC.
What is the InChIKey of [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate?
The InChIKey is LHVQNNAUCOZEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(2)8-16-11-7-5-4-6-10(11)15-12(14)13-3/h4-7H,1,8H2,2-3H3,(H,13,14).
What are the key properties of [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate?
[2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate has a molecular weight of 237.32 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylprop-2-enylsulfanyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 66593662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).