(3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate

C12H13NO2S — CID 594865

IUPAC(3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate
SMILESCNC(=O)OCc1sc2ccccc2c1C
InChIInChI=1S/C12H13NO2S/c1-8-9-5-3-4-6-10(9)16-11(8)7-15-12(14)13-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyOOZSJINQSIQBDB-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.07
Rot. Bonds2

About (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate

(3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate (PubChem CID 594865) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate.

Molecular Properties

Compound Name(3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate
PubChem CID594865
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name(3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate
SMILESCNC(=O)OCc1sc2ccccc2c1C
InChIInChI=1S/C12H13NO2S/c1-8-9-5-3-4-6-10(9)16-11(8)7-15-12(14)13-2/h3-6H,7H2,1-2H3,(H,13,14)
InChIKeyOOZSJINQSIQBDB-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate?
The IUPAC name of (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate (CID 594865) is (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate.
What is the SMILES notation for (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate?
The canonical SMILES for (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate is CNC(=O)OCc1sc2ccccc2c1C.
What is the InChIKey of (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate?
The InChIKey is OOZSJINQSIQBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-8-9-5-3-4-6-10(9)16-11(8)7-15-12(14)13-2/h3-6H,7H2,1-2H3,(H,13,14).
What are the key properties of (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate?
(3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate has a molecular weight of 235.31 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-benzothiophen-2-yl)methyl N-methylcarbamate is sourced from PubChem (CID 594865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).