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

C14H18FNO2S — CID 63790273

IUPACtert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H18FNO2S/c1-14(2,3)18-13(17)16-11-6-7-19-12-5-4-9(15)8-10(11)12/h4-5,8,11H,6-7H2,1-3H3,(H,16,17)
InChIKeyGBEKKGACEKZOLQ-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.89
Rot. Bonds1

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

tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate (PubChem CID 63790273) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
PubChem CID63790273
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Nametert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C14H18FNO2S/c1-14(2,3)18-13(17)16-11-6-7-19-12-5-4-9(15)8-10(11)12/h4-5,8,11H,6-7H2,1-3H3,(H,16,17)
InChIKeyGBEKKGACEKZOLQ-UHFFFAOYSA-N
XLogP3.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The IUPAC name of tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate (CID 63790273) is tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate is CC(C)(C)OC(=O)NC1CCSc2ccc(F)cc21.
What is the InChIKey of tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
The InChIKey is GBEKKGACEKZOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S/c1-14(2,3)18-13(17)16-11-6-7-19-12-5-4-9(15)8-10(11)12/h4-5,8,11H,6-7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate?
tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate has a molecular weight of 283.37 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate is sourced from PubChem (CID 63790273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).