S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate

C16H22FNO2S — CID 163269946

IUPACS-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate
SMILESNC(=O)CCCCCCSC(=O)CCc1cccc(F)c1
InChIInChI=1S/C16H22FNO2S/c17-14-7-5-6-13(12-14)9-10-16(20)21-11-4-2-1-3-8-15(18)19/h5-7,12H,1-4,8-11H2,(H2,18,19)
InChIKeyKLQXVXOLVHYMKI-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.45
Rot. Bonds10

About S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate

S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate (PubChem CID 163269946) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate.

Molecular Properties

Compound NameS-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate
PubChem CID163269946
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC NameS-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate
SMILESNC(=O)CCCCCCSC(=O)CCc1cccc(F)c1
InChIInChI=1S/C16H22FNO2S/c17-14-7-5-6-13(12-14)9-10-16(20)21-11-4-2-1-3-8-15(18)19/h5-7,12H,1-4,8-11H2,(H2,18,19)
InChIKeyKLQXVXOLVHYMKI-UHFFFAOYSA-N
XLogP3.45
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate
CID 163269993
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
5-[(3-fluorophenyl)methylsulfanyl]pentanoic acid
CID 117097942
S-dodecyl 3-phenylpropanethioate
CID 11493723
4-(3-fluorophenyl)butanoyloxidanium
CID 160822973
6-(3-aminophenyl)hexanamide
CID 121009137
3-[3-amino-4-[(3-fluorophenyl)methoxy]phenyl]propanamide
CID 82153732
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3-(3-fluorophenyl)propanamide
CID 134047878
3-(12-amino-12-oxododecyl)benzamide
CID 19832819
6-(3-fluorophenyl)hexan-3-one
CID 64521140
1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
6-(3-fluorophenyl)hexan-1-amine
CID 95437731

Frequently Asked Questions

What is the IUPAC name of S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate?
The IUPAC name of S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate (CID 163269946) is S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate.
What is the SMILES notation for S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate?
The canonical SMILES for S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate is NC(=O)CCCCCCSC(=O)CCc1cccc(F)c1.
What is the InChIKey of S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate?
The InChIKey is KLQXVXOLVHYMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-14-7-5-6-13(12-14)9-10-16(20)21-11-4-2-1-3-8-15(18)19/h5-7,12H,1-4,8-11H2,(H2,18,19).
What are the key properties of S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate?
S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate has a molecular weight of 311.42 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(7-amino-7-oxoheptyl) 3-(3-fluorophenyl)propanethioate is sourced from PubChem (CID 163269946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).