(2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine

C14H18FNO2S — CID 71050115

IUPAC(2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine
SMILESN[C@H](CF)Cc1ccc(C2=CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H18FNO2S/c15-10-14(16)9-11-1-3-12(4-2-11)13-5-7-19(17,18)8-6-13/h1-5,14H,6-10,16H2/t14-/m0/s1
InChIKeyZQIAHBIBTYBEJL-AWEZNQCLSA-N
MW283.37 g/mol
LogP1.73
Rot. Bonds4

About (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine

(2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine (PubChem CID 71050115) has the molecular formula C14H18FNO2S and a molecular weight of 283.37 g/mol. Its IUPAC name is (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine
PubChem CID71050115
Molecular FormulaC14H18FNO2S
Molecular Weight283.37 g/mol
Exact Mass283.10
IUPAC Name(2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine
SMILESN[C@H](CF)Cc1ccc(C2=CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H18FNO2S/c15-10-14(16)9-11-1-3-12(4-2-11)13-5-7-19(17,18)8-6-13/h1-5,14H,6-10,16H2/t14-/m0/s1
InChIKeyZQIAHBIBTYBEJL-AWEZNQCLSA-N
XLogP1.73
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine?
The IUPAC name of (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine (CID 71050115) is (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine.
What is the SMILES notation for (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine?
The canonical SMILES for (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine is N[C@H](CF)Cc1ccc(C2=CCS(=O)(=O)CC2)cc1.
What is the InChIKey of (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine?
The InChIKey is ZQIAHBIBTYBEJL-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18FNO2S/c15-10-14(16)9-11-1-3-12(4-2-11)13-5-7-19(17,18)8-6-13/h1-5,14H,6-10,16H2/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine?
(2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine has a molecular weight of 283.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-3-fluoropropan-2-amine is sourced from PubChem (CID 71050115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).