N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine

C11H13F2NOS — CID 61287512

IUPACN-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1CCS(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C11H13F2NOS/c1-2-14-9-5-6-16(15)11-8(13)4-3-7(12)10(9)11/h3-4,9,14H,2,5-6H2,1H3
InChIKeyICVIFZYIUZIEHH-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.13
Rot. Bonds2

About N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine

N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61287512) has the molecular formula C11H13F2NOS and a molecular weight of 245.29 g/mol. Its IUPAC name is N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61287512
Molecular FormulaC11H13F2NOS
Molecular Weight245.29 g/mol
Exact Mass245.07
IUPAC NameN-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCNC1CCS(=O)c2c(F)ccc(F)c21
InChIInChI=1S/C11H13F2NOS/c1-2-14-9-5-6-16(15)11-8(13)4-3-7(12)10(9)11/h3-4,9,14H,2,5-6H2,1H3
InChIKeyICVIFZYIUZIEHH-UHFFFAOYSA-N
XLogP2.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine (CID 61287512) is N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine is CCNC1CCS(=O)c2c(F)ccc(F)c21.
What is the InChIKey of N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is ICVIFZYIUZIEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NOS/c1-2-14-9-5-6-16(15)11-8(13)4-3-7(12)10(9)11/h3-4,9,14H,2,5-6H2,1H3.
What are the key properties of N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 245.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61287512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).