S-amino 4-(1H-indol-3-yl)butanethioate

C12H14N2OS — CID 87254354

IUPACS-amino 4-(1H-indol-3-yl)butanethioate
SMILESNSC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2OS/c13-16-12(15)7-3-4-9-8-14-11-6-2-1-5-10(9)11/h1-2,5-6,8,14H,3-4,7,13H2
InChIKeyXKURNNAQEMFDCU-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.62
Rot. Bonds4

About S-amino 4-(1H-indol-3-yl)butanethioate

S-amino 4-(1H-indol-3-yl)butanethioate (PubChem CID 87254354) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is S-amino 4-(1H-indol-3-yl)butanethioate.

Molecular Properties

Compound NameS-amino 4-(1H-indol-3-yl)butanethioate
PubChem CID87254354
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameS-amino 4-(1H-indol-3-yl)butanethioate
SMILESNSC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C12H14N2OS/c13-16-12(15)7-3-4-9-8-14-11-6-2-1-5-10(9)11/h1-2,5-6,8,14H,3-4,7,13H2
InChIKeyXKURNNAQEMFDCU-UHFFFAOYSA-N
XLogP2.62
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-indol-3-yl)butanamide
CID 588715
disodium;hydride;4-(1H-indol-3-yl)butanoic acid
CID 174726095
1-hydroxy-11-(1H-indol-3-yl)undecane-2,8-dione
CID 58248576
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
4-(1H-indol-3-yl)-1-phenylbutan-1-one
CID 101437539
2-aminoethanol;4-(1H-indol-3-yl)butanoic acid
CID 174964021
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
1-(2,6-dihydroxyphenyl)-4-(1H-indol-3-yl)butan-1-one
CID 149029934
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
4-(1H-indol-3-yl)-N'-[2-(1H-indol-3-yl)acetyl]butanehydrazide
CID 29437828
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
3-(1H-indol-3-yl)propanoyloxidanium
CID 142492757

Frequently Asked Questions

What is the IUPAC name of S-amino 4-(1H-indol-3-yl)butanethioate?
The IUPAC name of S-amino 4-(1H-indol-3-yl)butanethioate (CID 87254354) is S-amino 4-(1H-indol-3-yl)butanethioate.
What is the SMILES notation for S-amino 4-(1H-indol-3-yl)butanethioate?
The canonical SMILES for S-amino 4-(1H-indol-3-yl)butanethioate is NSC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of S-amino 4-(1H-indol-3-yl)butanethioate?
The InChIKey is XKURNNAQEMFDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c13-16-12(15)7-3-4-9-8-14-11-6-2-1-5-10(9)11/h1-2,5-6,8,14H,3-4,7,13H2.
What are the key properties of S-amino 4-(1H-indol-3-yl)butanethioate?
S-amino 4-(1H-indol-3-yl)butanethioate has a molecular weight of 234.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-amino 4-(1H-indol-3-yl)butanethioate is sourced from PubChem (CID 87254354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).