[2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate

C12H17NO2S — CID 66593974

IUPAC[2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccccc1SCC(C)C
InChIInChI=1S/C12H17NO2S/c1-9(2)8-16-11-7-5-4-6-10(11)15-12(14)13-3/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyMYKBBBLLKYQTKF-UHFFFAOYSA-N
MW239.34 g/mol
LogP3.15
Rot. Bonds4

About [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate

[2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate (PubChem CID 66593974) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate
PubChem CID66593974
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name[2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1ccccc1SCC(C)C
InChIInChI=1S/C12H17NO2S/c1-9(2)8-16-11-7-5-4-6-10(11)15-12(14)13-3/h4-7,9H,8H2,1-3H3,(H,13,14)
InChIKeyMYKBBBLLKYQTKF-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate (CID 66593974) is [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate is CNC(=O)Oc1ccccc1SCC(C)C.
What is the InChIKey of [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate?
The InChIKey is MYKBBBLLKYQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9(2)8-16-11-7-5-4-6-10(11)15-12(14)13-3/h4-7,9H,8H2,1-3H3,(H,13,14).
What are the key properties of [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate?
[2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate has a molecular weight of 239.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylsulfanyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 66593974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).