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

C14H21NO2S — CID 66594038

IUPAC[2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate
SMILESCCC(CC)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C14H21NO2S/c1-4-11(5-2)10-18-13-9-7-6-8-12(13)17-14(16)15-3/h6-9,11H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyPXYJVFDFHLFFFR-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.93
Rot. Bonds6

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

[2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate (PubChem CID 66594038) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate
PubChem CID66594038
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name[2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate
SMILESCCC(CC)CSc1ccccc1OC(=O)NC
InChIInChI=1S/C14H21NO2S/c1-4-11(5-2)10-18-13-9-7-6-8-12(13)17-14(16)15-3/h6-9,11H,4-5,10H2,1-3H3,(H,15,16)
InChIKeyPXYJVFDFHLFFFR-UHFFFAOYSA-N
XLogP3.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate?
The IUPAC name of [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate (CID 66594038) is [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate?
The canonical SMILES for [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate is CCC(CC)CSc1ccccc1OC(=O)NC.
What is the InChIKey of [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate?
The InChIKey is PXYJVFDFHLFFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-11(5-2)10-18-13-9-7-6-8-12(13)17-14(16)15-3/h6-9,11H,4-5,10H2,1-3H3,(H,15,16).
What are the key properties of [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate?
[2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate has a molecular weight of 267.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylbutylsulfanyl)phenyl] N-methylcarbamate is sourced from PubChem (CID 66594038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).