[2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid

C11H15NO2S — CID 88785002

IUPAC[2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid
SMILESCCc1c(CS)cccc1N(C)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-9-8(7-15)5-4-6-10(9)12(2)11(13)14/h4-6,15H,3,7H2,1-2H3,(H,13,14)
InChIKeyIJDXHNDUGIUBEZ-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.79
Rot. Bonds3

About [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid

[2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid (PubChem CID 88785002) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid
PubChem CID88785002
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name[2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid
SMILESCCc1c(CS)cccc1N(C)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-9-8(7-15)5-4-6-10(9)12(2)11(13)14/h4-6,15H,3,7H2,1-2H3,(H,13,14)
InChIKeyIJDXHNDUGIUBEZ-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)phenyl]-methylcarbamic acid
CID 18370050
(2-butylphenyl)-methylcarbamic acid
CID 57194702
N,N,2,3-tetraethylaniline
CID 18696135
2,3-bis(sulfanylmethyl)benzoic acid
CID 134500580
(2,3-difluorophenyl)-methylcarbamic acid
CID 67274769
hexane;methyl-(2-methylphenyl)carbamic acid
CID 174980979
2-[carboxy(methyl)amino]benzoic acid
CID 54515351
carbamic acid;2,3-diethylphenol;methanamine
CID 174684713
2,3-diethylbenzamide;hydrofluoride
CID 175203586
carbonic acid;1,2-diethylbenzene
CID 89388803
N-[(E)-1-(2,3-diethylphenyl)ethylideneamino]-N-methylmethanamine
CID 172928171
2-ethyl-3-(hydroxymethyl)benzoic acid
CID 141102852

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid?
The IUPAC name of [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid (CID 88785002) is [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid.
What is the SMILES notation for [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid?
The canonical SMILES for [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid is CCc1c(CS)cccc1N(C)C(=O)O.
What is the InChIKey of [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid?
The InChIKey is IJDXHNDUGIUBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-9-8(7-15)5-4-6-10(9)12(2)11(13)14/h4-6,15H,3,7H2,1-2H3,(H,13,14).
What are the key properties of [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid?
[2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid has a molecular weight of 225.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-3-(sulfanylmethyl)phenyl]-methylcarbamic acid is sourced from PubChem (CID 88785002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).