S-[4-(1H-indol-3-yl)butyl] ethanethioate

C14H17NOS — CID 125470849

IUPACS-[4-(1H-indol-3-yl)butyl] ethanethioate
SMILESCC(=O)SCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NOS/c1-11(16)17-9-5-4-6-12-10-15-14-8-3-2-7-13(12)14/h2-3,7-8,10,15H,4-6,9H2,1H3
InChIKeyALVDVFYUCNTVCC-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.77
Rot. Bonds5

About S-[4-(1H-indol-3-yl)butyl] ethanethioate

S-[4-(1H-indol-3-yl)butyl] ethanethioate (PubChem CID 125470849) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is S-[4-(1H-indol-3-yl)butyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(1H-indol-3-yl)butyl] ethanethioate
PubChem CID125470849
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC NameS-[4-(1H-indol-3-yl)butyl] ethanethioate
SMILESCC(=O)SCCCCc1c[nH]c2ccccc12
InChIInChI=1S/C14H17NOS/c1-11(16)17-9-5-4-6-12-10-15-14-8-3-2-7-13(12)14/h2-3,7-8,10,15H,4-6,9H2,1H3
InChIKeyALVDVFYUCNTVCC-UHFFFAOYSA-N
XLogP3.77
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
acetic acid;2-(1H-indol-3-yl)ethanamine
CID 57357905
3-heptyl-1H-indole
CID 15360907
4-(1H-indol-3-yl)butanamide
CID 588715
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
S-amino 4-(1H-indol-3-yl)butanethioate
CID 87254354
1-hydroxy-11-(1H-indol-3-yl)undecane-2,8-dione
CID 58248576
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
8-(1H-indol-3-yl)octan-1-amine
CID 57188115
4-(1H-indol-3-yl)-N'-[2-(1H-indol-3-yl)acetyl]butanehydrazide
CID 29437828
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539

Frequently Asked Questions

What is the IUPAC name of S-[4-(1H-indol-3-yl)butyl] ethanethioate?
The IUPAC name of S-[4-(1H-indol-3-yl)butyl] ethanethioate (CID 125470849) is S-[4-(1H-indol-3-yl)butyl] ethanethioate.
What is the SMILES notation for S-[4-(1H-indol-3-yl)butyl] ethanethioate?
The canonical SMILES for S-[4-(1H-indol-3-yl)butyl] ethanethioate is CC(=O)SCCCCc1c[nH]c2ccccc12.
What is the InChIKey of S-[4-(1H-indol-3-yl)butyl] ethanethioate?
The InChIKey is ALVDVFYUCNTVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-11(16)17-9-5-4-6-12-10-15-14-8-3-2-7-13(12)14/h2-3,7-8,10,15H,4-6,9H2,1H3.
What are the key properties of S-[4-(1H-indol-3-yl)butyl] ethanethioate?
S-[4-(1H-indol-3-yl)butyl] ethanethioate has a molecular weight of 247.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(1H-indol-3-yl)butyl] ethanethioate is sourced from PubChem (CID 125470849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).