(2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine

C11H16FNS — CID 10998359

IUPAC(2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine
SMILESCC(C)[C@H](N)C(F)Sc1ccccc1
InChIInChI=1S/C11H16FNS/c1-8(2)10(13)11(12)14-9-6-4-3-5-7-9/h3-8,10-11H,13H2,1-2H3/t10-,11?/m0/s1
InChIKeyBYPSHVZYTVZNSW-VUWPPUDQSA-N
MW213.32 g/mol
LogP3.06
Rot. Bonds4

About (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine

(2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine (PubChem CID 10998359) has the molecular formula C11H16FNS and a molecular weight of 213.32 g/mol. Its IUPAC name is (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine
PubChem CID10998359
Molecular FormulaC11H16FNS
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name(2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine
SMILESCC(C)[C@H](N)C(F)Sc1ccccc1
InChIInChI=1S/C11H16FNS/c1-8(2)10(13)11(12)14-9-6-4-3-5-7-9/h3-8,10-11H,13H2,1-2H3/t10-,11?/m0/s1
InChIKeyBYPSHVZYTVZNSW-VUWPPUDQSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine?
The IUPAC name of (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine (CID 10998359) is (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine.
What is the SMILES notation for (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine?
The canonical SMILES for (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine is CC(C)[C@H](N)C(F)Sc1ccccc1.
What is the InChIKey of (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine?
The InChIKey is BYPSHVZYTVZNSW-VUWPPUDQSA-N. The full InChI is InChI=1S/C11H16FNS/c1-8(2)10(13)11(12)14-9-6-4-3-5-7-9/h3-8,10-11H,13H2,1-2H3/t10-,11?/m0/s1.
What are the key properties of (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine?
(2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine has a molecular weight of 213.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-fluoro-3-methyl-1-phenylsulfanylbutan-2-amine is sourced from PubChem (CID 10998359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).