(3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one

C14H20FNOS — CID 173275245

IUPAC(3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one
SMILESCSCC[C@H](N)C(=O)C(F)CCc1ccccc1
InChIInChI=1S/C14H20FNOS/c1-18-10-9-13(16)14(17)12(15)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10,16H2,1H3/t12?,13-/m0/s1
InChIKeyWRLVMFAEEYCCKR-ABLWVSNPSA-N
MW269.38 g/mol
LogP2.61
Rot. Bonds8

About (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one

(3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one (PubChem CID 173275245) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one
PubChem CID173275245
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name(3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one
SMILESCSCC[C@H](N)C(=O)C(F)CCc1ccccc1
InChIInChI=1S/C14H20FNOS/c1-18-10-9-13(16)14(17)12(15)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10,16H2,1H3/t12?,13-/m0/s1
InChIKeyWRLVMFAEEYCCKR-ABLWVSNPSA-N
XLogP2.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one?
The IUPAC name of (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one (CID 173275245) is (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one.
What is the SMILES notation for (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one?
The canonical SMILES for (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one is CSCC[C@H](N)C(=O)C(F)CCc1ccccc1.
What is the InChIKey of (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one?
The InChIKey is WRLVMFAEEYCCKR-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-18-10-9-13(16)14(17)12(15)8-7-11-5-3-2-4-6-11/h2-6,12-13H,7-10,16H2,1H3/t12?,13-/m0/s1.
What are the key properties of (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one?
(3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one has a molecular weight of 269.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-fluoro-1-methylsulfanyl-7-phenylheptan-4-one is sourced from PubChem (CID 173275245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).