(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane

C26H34FNO2S2 — CID 160716259

IUPAC(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
SMILESCC(C)[C@H](CN)c1ccccc1.C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1.S.S
InChIInChI=1S/C15H13FO2.C11H17N.2H2S/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-9(2)11(8-12)10-6-4-3-5-7-10;;/h2-10H,1H3,(H,17,18);3-7,9,11H,8,12H2,1-2H3;2*1H2/t10-;11-;;/m00../s1
InChIKeyRSMYDPXURIYZBS-KMSDJKQTSA-N
MW475.70 g/mol
LogP6.29
Rot. Bonds6

About (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane

(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane (PubChem CID 160716259) has the molecular formula C26H34FNO2S2 and a molecular weight of 475.70 g/mol. Its IUPAC name is (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane.

Molecular Properties

Compound Name(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
PubChem CID160716259
Molecular FormulaC26H34FNO2S2
Molecular Weight475.70 g/mol
Exact Mass475.20
IUPAC Name(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane
SMILESCC(C)[C@H](CN)c1ccccc1.C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1.S.S
InChIInChI=1S/C15H13FO2.C11H17N.2H2S/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-9(2)11(8-12)10-6-4-3-5-7-10;;/h2-10H,1H3,(H,17,18);3-7,9,11H,8,12H2,1-2H3;2*1H2/t10-;11-;;/m00../s1
InChIKeyRSMYDPXURIYZBS-KMSDJKQTSA-N
XLogP6.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.70
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane?
The IUPAC name of (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane (CID 160716259) is (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane.
What is the SMILES notation for (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane?
The canonical SMILES for (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane is CC(C)[C@H](CN)c1ccccc1.C[C@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1.S.S.
What is the InChIKey of (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane?
The InChIKey is RSMYDPXURIYZBS-KMSDJKQTSA-N. The full InChI is InChI=1S/C15H13FO2.C11H17N.2H2S/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11;1-9(2)11(8-12)10-6-4-3-5-7-10;;/h2-10H,1H3,(H,17,18);3-7,9,11H,8,12H2,1-2H3;2*1H2/t10-;11-;;/m00../s1.
What are the key properties of (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane?
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane has a molecular weight of 475.70 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid;(2S)-3-methyl-2-phenylbutan-1-amine;sulfane is sourced from PubChem (CID 160716259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).