(1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

C12H13FN2OS — CID 106923239

IUPAC(1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc([C@H](C)N)cc2F)n1
InChIInChI=1S/C12H13FN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(8(2)14)5-10(11)13/h3-6,8H,14H2,1-2H3/t8-/m0/s1
InChIKeyAITFYAMSGOZFSM-QMMMGPOBSA-N
MW252.31 g/mol
LogP3.29
Rot. Bonds3

About (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine

(1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (PubChem CID 106923239) has the molecular formula C12H13FN2OS and a molecular weight of 252.31 g/mol. Its IUPAC name is (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
PubChem CID106923239
Molecular FormulaC12H13FN2OS
Molecular Weight252.31 g/mol
Exact Mass252.07
IUPAC Name(1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine
SMILESCc1coc(Sc2ccc([C@H](C)N)cc2F)n1
InChIInChI=1S/C12H13FN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(8(2)14)5-10(11)13/h3-6,8H,14H2,1-2H3/t8-/m0/s1
InChIKeyAITFYAMSGOZFSM-QMMMGPOBSA-N
XLogP3.29
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine (CID 106923239) is (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is Cc1coc(Sc2ccc([C@H](C)N)cc2F)n1.
What is the InChIKey of (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
The InChIKey is AITFYAMSGOZFSM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13FN2OS/c1-7-6-16-12(15-7)17-11-4-3-9(8(2)14)5-10(11)13/h3-6,8H,14H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine?
(1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine has a molecular weight of 252.31 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanamine is sourced from PubChem (CID 106923239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).