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

C13H19NO2S — CID 66593569

IUPAC[2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate
SMILESCCC(C)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C13H19NO2S/c1-4-10(2)9-17-12-8-6-5-7-11(12)16-13(15)14-3/h5-8,10H,4,9H2,1-3H3,(H,14,15)
InChIKeyKYPVNMJMIJMTQN-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.54
Rot. Bonds5

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

[2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate (PubChem CID 66593569) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate
PubChem CID66593569
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name[2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate
SMILESCCC(C)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C13H19NO2S/c1-4-10(2)9-17-12-8-6-5-7-11(12)16-13(15)14-3/h5-8,10H,4,9H2,1-3H3,(H,14,15)
InChIKeyKYPVNMJMIJMTQN-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate (CID 66593569) is [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate is CCC(C)CSc1ccccc1OC(=O)NC.
What is the InChIKey of [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate?
The InChIKey is KYPVNMJMIJMTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-4-10(2)9-17-12-8-6-5-7-11(12)16-13(15)14-3/h5-8,10H,4,9H2,1-3H3,(H,14,15).
What are the key properties of [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate?
[2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate has a molecular weight of 253.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutylsulfanyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 66593569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).