3-indol-1-ylpropane-1-thiol

C11H13NS — CID 139540347

IUPAC3-indol-1-ylpropane-1-thiol
SMILESSCCCn1ccc2ccccc21
InChIInChI=1S/C11H13NS/c13-9-3-7-12-8-6-10-4-1-2-5-11(10)12/h1-2,4-6,8,13H,3,7,9H2
InChIKeyVAOAHEGKTPCGIP-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.96
Rot. Bonds3

About 3-indol-1-ylpropane-1-thiol

3-indol-1-ylpropane-1-thiol (PubChem CID 139540347) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-indol-1-ylpropane-1-thiol.

Molecular Properties

Compound Name3-indol-1-ylpropane-1-thiol
PubChem CID139540347
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name3-indol-1-ylpropane-1-thiol
SMILESSCCCn1ccc2ccccc21
InChIInChI=1S/C11H13NS/c13-9-3-7-12-8-6-10-4-1-2-5-11(10)12/h1-2,4-6,8,13H,3,7,9H2
InChIKeyVAOAHEGKTPCGIP-UHFFFAOYSA-N
XLogP2.96
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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1-(3-iodopropyl)indole
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1-(3-fluoropropyl)indole
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CID 58655955
CID 58655955
1-(2-fluoroethyl)indole
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1-indol-1-ylheptan-4-one
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1-(3-ethylsulfonylpropyl)indole
CID 65097244
1-[(E)-5-bromopent-4-enyl]indole
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1-(2-phenylethyl)indole
CID 12601752
2-[(3-indol-1-ylpropylamino)methyl]phenol
CID 28716078
acetic acid;1-butylindole
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1-[3-(4-methylpiperazin-1-yl)propyl]indole
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Frequently Asked Questions

What is the IUPAC name of 3-indol-1-ylpropane-1-thiol?
The IUPAC name of 3-indol-1-ylpropane-1-thiol (CID 139540347) is 3-indol-1-ylpropane-1-thiol.
What is the SMILES notation for 3-indol-1-ylpropane-1-thiol?
The canonical SMILES for 3-indol-1-ylpropane-1-thiol is SCCCn1ccc2ccccc21.
What is the InChIKey of 3-indol-1-ylpropane-1-thiol?
The InChIKey is VAOAHEGKTPCGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c13-9-3-7-12-8-6-10-4-1-2-5-11(10)12/h1-2,4-6,8,13H,3,7,9H2.
What are the key properties of 3-indol-1-ylpropane-1-thiol?
3-indol-1-ylpropane-1-thiol has a molecular weight of 191.30 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-indol-1-ylpropane-1-thiol is sourced from PubChem (CID 139540347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).