ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate

C12H14FNO2S — CID 60681306

IUPACethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESCCOC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C12H14FNO2S/c1-2-16-12(15)14-10-5-6-17-11-4-3-8(13)7-9(10)11/h3-4,7,10H,2,5-6H2,1H3,(H,14,15)
InChIKeyOSUSAAWOVINVQU-UHFFFAOYSA-N
MW255.31 g/mol
LogP3.11
Rot. Bonds2

About ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate

ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate (PubChem CID 60681306) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate.

Molecular Properties

Compound Nameethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
PubChem CID60681306
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Nameethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESCCOC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C12H14FNO2S/c1-2-16-12(15)14-10-5-6-17-11-4-3-8(13)7-9(10)11/h3-4,7,10H,2,5-6H2,1H3,(H,14,15)
InChIKeyOSUSAAWOVINVQU-UHFFFAOYSA-N
XLogP3.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The IUPAC name of ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate (CID 60681306) is ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate.
What is the SMILES notation for ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The canonical SMILES for ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate is CCOC(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The InChIKey is OSUSAAWOVINVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-2-16-12(15)14-10-5-6-17-11-4-3-8(13)7-9(10)11/h3-4,7,10H,2,5-6H2,1H3,(H,14,15).
What are the key properties of ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate has a molecular weight of 255.31 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate is sourced from PubChem (CID 60681306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).