S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate

C16H22FNO2S — CID 163269993

IUPACS-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate
SMILESNC(=O)CCCCCCSC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2S/c17-14-9-6-13(7-10-14)8-11-16(20)21-12-4-2-1-3-5-15(18)19/h6-7,9-10H,1-5,8,11-12H2,(H2,18,19)
InChIKeyAZTAMBOLIRWYRO-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.45
Rot. Bonds10

About S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate

S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate (PubChem CID 163269993) has the molecular formula C16H22FNO2S and a molecular weight of 311.42 g/mol. Its IUPAC name is S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate.

Molecular Properties

Compound NameS-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate
PubChem CID163269993
Molecular FormulaC16H22FNO2S
Molecular Weight311.42 g/mol
Exact Mass311.14
IUPAC NameS-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate
SMILESNC(=O)CCCCCCSC(=O)CCc1ccc(F)cc1
InChIInChI=1S/C16H22FNO2S/c17-14-9-6-13(7-10-14)8-11-16(20)21-12-4-2-1-3-5-15(18)19/h6-7,9-10H,1-5,8,11-12H2,(H2,18,19)
InChIKeyAZTAMBOLIRWYRO-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-(3-fluorophenyl)propanethioate
CID 163269946
11-(4-fluorophenyl)undecanamide
CID 144640590
3-[4-(4-fluorophenyl)phenyl]propanamide
CID 150390429
18-[4-(18-amino-18-oxooctadecyl)phenyl]octadecanamide
CID 66765992
3-[4-(3-amino-3-oxopropyl)phenyl]propanamide
CID 102388205
S-dodecyl 3-phenylpropanethioate
CID 11493723
6-(4-fluorophenyl)hexanoic acid
CID 14739735
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 91686884
1-fluoro-4-[5-[5-(4-fluorophenyl)pentylsulfanyl]pentyl]benzene
CID 164522960
4,4-difluoro-5-(4-fluorophenyl)pentanamide
CID 67372008
6-[4-(trifluoromethyl)phenyl]hexanamide
CID 66848410
ethane;3-(4-fluorophenyl)propanoic acid
CID 142046245

Frequently Asked Questions

What is the IUPAC name of S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate?
The IUPAC name of S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate (CID 163269993) is S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate.
What is the SMILES notation for S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate?
The canonical SMILES for S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate is NC(=O)CCCCCCSC(=O)CCc1ccc(F)cc1.
What is the InChIKey of S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate?
The InChIKey is AZTAMBOLIRWYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2S/c17-14-9-6-13(7-10-14)8-11-16(20)21-12-4-2-1-3-5-15(18)19/h6-7,9-10H,1-5,8,11-12H2,(H2,18,19).
What are the key properties of S-(7-amino-7-oxoheptyl) 3-(4-fluorophenyl)propanethioate?
S-(7-amino-7-oxoheptyl) 3-(4-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-(4-fluorophenyl)propanethioate is sourced from PubChem (CID 163269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).