N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

C13H18FNO2S — CID 43382130

IUPACN-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC(C)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO2S/c1-3-9(2)15-12-6-7-18(16,17)13-5-4-10(14)8-11(12)13/h4-5,8-9,12,15H,3,6-7H2,1-2H3
InChIKeyMPVCNXNMNZPUDK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.43
Rot. Bonds3

About N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine

N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 43382130) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID43382130
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCC(C)NC1CCS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C13H18FNO2S/c1-3-9(2)15-12-6-7-18(16,17)13-5-4-10(14)8-11(12)13/h4-5,8-9,12,15H,3,6-7H2,1-2H3
InChIKeyMPVCNXNMNZPUDK-UHFFFAOYSA-N
XLogP2.43
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine (CID 43382130) is N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is CCC(C)NC1CCS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is MPVCNXNMNZPUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-3-9(2)15-12-6-7-18(16,17)13-5-4-10(14)8-11(12)13/h4-5,8-9,12,15H,3,6-7H2,1-2H3.
What are the key properties of N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine?
N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 43382130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).