S-[2-(pentanoylamino)ethyl] pentanethioate

C12H23NO2S — CID 22222191

IUPACS-[2-(pentanoylamino)ethyl] pentanethioate
SMILESCCCCC(=O)NCCSC(=O)CCCC
InChIInChI=1S/C12H23NO2S/c1-3-5-7-11(14)13-9-10-16-12(15)8-6-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyNAVDFZNBRZDCPY-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.74
Rot. Bonds9

About S-[2-(pentanoylamino)ethyl] pentanethioate

S-[2-(pentanoylamino)ethyl] pentanethioate (PubChem CID 22222191) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is S-[2-(pentanoylamino)ethyl] pentanethioate.

Molecular Properties

Compound NameS-[2-(pentanoylamino)ethyl] pentanethioate
PubChem CID22222191
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameS-[2-(pentanoylamino)ethyl] pentanethioate
SMILESCCCCC(=O)NCCSC(=O)CCCC
InChIInChI=1S/C12H23NO2S/c1-3-5-7-11(14)13-9-10-16-12(15)8-6-4-2/h3-10H2,1-2H3,(H,13,14)
InChIKeyNAVDFZNBRZDCPY-UHFFFAOYSA-N
XLogP2.74
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.74
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

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Propanamide, N-[2-(hexylthio)ethyl]-
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N-[2-(Acetylsulfanyl)ethyl]-4-aminobutanimidic acid--hydrogen bromide (1/1)
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(5S)-5-(propylsulfanylmethyl)pyrrolidin-2-one
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S-(2-acetamidoethyl) 2-methylpentanethioate
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CID 56666095
3,3-dimethyl-N-(thiolan-2-ylmethyl)butanamide
CID 71854930
N-[3-(2-methylpropylsulfanyl)propyl]cyclobutanecarboxamide
CID 75390121
N-[(3S)-2-oxothiolan-3-yl]pentanamide
CID 102460977
N,N'-Dilaurylthiodipropionamide
CID 82685
11-butylsulfanyl-N-heptyl-undecanamide
CID 3922108

Frequently Asked Questions

What is the IUPAC name of S-[2-(pentanoylamino)ethyl] pentanethioate?
The IUPAC name of S-[2-(pentanoylamino)ethyl] pentanethioate (CID 22222191) is S-[2-(pentanoylamino)ethyl] pentanethioate.
What is the SMILES notation for S-[2-(pentanoylamino)ethyl] pentanethioate?
The canonical SMILES for S-[2-(pentanoylamino)ethyl] pentanethioate is CCCCC(=O)NCCSC(=O)CCCC.
What is the InChIKey of S-[2-(pentanoylamino)ethyl] pentanethioate?
The InChIKey is NAVDFZNBRZDCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-3-5-7-11(14)13-9-10-16-12(15)8-6-4-2/h3-10H2,1-2H3,(H,13,14).
What are the key properties of S-[2-(pentanoylamino)ethyl] pentanethioate?
S-[2-(pentanoylamino)ethyl] pentanethioate has a molecular weight of 245.39 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(pentanoylamino)ethyl] pentanethioate is sourced from PubChem (CID 22222191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).