1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one

C11H16FNO3S — CID 58057135

IUPAC1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)CN)S(O)(O)c1ccc(F)cc1
InChIInChI=1S/C11H16FNO3S/c1-11(2,10(14)7-13)17(15,16)9-5-3-8(12)4-6-9/h3-6,15-16H,7,13H2,1-2H3
InChIKeyMYOATRKOYRQEIQ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.24
Rot. Bonds4

About 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one

1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one (PubChem CID 58057135) has the molecular formula C11H16FNO3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one
PubChem CID58057135
Molecular FormulaC11H16FNO3S
Molecular Weight261.32 g/mol
Exact Mass261.08
IUPAC Name1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one
SMILESCC(C)(C(=O)CN)S(O)(O)c1ccc(F)cc1
InChIInChI=1S/C11H16FNO3S/c1-11(2,10(14)7-13)17(15,16)9-5-3-8(12)4-6-9/h3-6,15-16H,7,13H2,1-2H3
InChIKeyMYOATRKOYRQEIQ-UHFFFAOYSA-N
XLogP2.24
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one?
The IUPAC name of 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one (CID 58057135) is 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one?
The canonical SMILES for 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one is CC(C)(C(=O)CN)S(O)(O)c1ccc(F)cc1.
What is the InChIKey of 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one?
The InChIKey is MYOATRKOYRQEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S/c1-11(2,10(14)7-13)17(15,16)9-5-3-8(12)4-6-9/h3-6,15-16H,7,13H2,1-2H3.
What are the key properties of 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one?
1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one has a molecular weight of 261.32 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-fluorophenyl)-dihydroxy-λ4-sulfanyl]-3-methylbutan-2-one is sourced from PubChem (CID 58057135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).