S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate

C17H25NO2S — CID 159944909

IUPACS-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate
SMILESCCCCC(=O)SCCc1ccc(C(=O)CCCN)cc1
InChIInChI=1S/C17H25NO2S/c1-2-3-6-17(20)21-13-11-14-7-9-15(10-8-14)16(19)5-4-12-18/h7-10H,2-6,11-13,18H2,1H3
InChIKeyOBJAPRFNPJUZBL-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.60
Rot. Bonds10

About S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate

S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate (PubChem CID 159944909) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate.

Molecular Properties

Compound NameS-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate
PubChem CID159944909
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameS-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate
SMILESCCCCC(=O)SCCc1ccc(C(=O)CCCN)cc1
InChIInChI=1S/C17H25NO2S/c1-2-3-6-17(20)21-13-11-14-7-9-15(10-8-14)16(19)5-4-12-18/h7-10H,2-6,11-13,18H2,1H3
InChIKeyOBJAPRFNPJUZBL-UHFFFAOYSA-N
XLogP3.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-propylphenyl)phenyl]pentan-1-one
CID 142331606
1-(4-propylphenyl)decan-1-one
CID 65449493
1-[4-(aminomethyl)phenyl]undecan-1-one
CID 116548206
4-(4-butylphenyl)-4-oxobutanamide
CID 47319697
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
6-bromo-1-(4-butylphenyl)hexan-1-one
CID 146005459
2-(4-butylphenyl)-1-[4-[2-(4-butylphenyl)acetyl]phenyl]ethanone
CID 58311916
S-dodecyl 4-phenylbutanethioate
CID 135007295
3-(dimethylamino)-1-(4-pentylphenyl)propan-1-one
CID 3951967
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate?
The IUPAC name of S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate (CID 159944909) is S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate.
What is the SMILES notation for S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate?
The canonical SMILES for S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate is CCCCC(=O)SCCc1ccc(C(=O)CCCN)cc1.
What is the InChIKey of S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate?
The InChIKey is OBJAPRFNPJUZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-2-3-6-17(20)21-13-11-14-7-9-15(10-8-14)16(19)5-4-12-18/h7-10H,2-6,11-13,18H2,1H3.
What are the key properties of S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate?
S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate has a molecular weight of 307.46 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[4-(4-aminobutanoyl)phenyl]ethyl] pentanethioate is sourced from PubChem (CID 159944909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).