3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol

C11H8ClNS — CID 169486734

IUPAC3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C11H8ClNS/c12-10-7-11-9(3-4-13-11)6-8(10)2-1-5-14/h3-4,6-7,13-14H,5H2
InChIKeyYSERQGLCORWQJQ-UHFFFAOYSA-N
MW221.71 g/mol
LogP3.10
Rot. Bonds

About 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol

3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol (PubChem CID 169486734) has the molecular formula C11H8ClNS and a molecular weight of 221.71 g/mol. Its IUPAC name is 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol
PubChem CID169486734
Molecular FormulaC11H8ClNS
Molecular Weight221.71 g/mol
Exact Mass221.01
IUPAC Name3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1cc2cc[nH]c2cc1Cl
InChIInChI=1S/C11H8ClNS/c12-10-7-11-9(3-4-13-11)6-8(10)2-1-5-14/h3-4,6-7,13-14H,5H2
InChIKeyYSERQGLCORWQJQ-UHFFFAOYSA-N
XLogP3.10
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.71
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(6-chloro-1H-indol-5-yl)but-3-ynenitrile
CID 170474996
5,6-dichloro-1H-indole
CID 10487776
3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
CID 169487597
5-(4-chlorobut-1-ynyl)-1H-indole
CID 170467904
3-(6-chloro-1H-indol-5-yl)prop-2-en-1-ol
CID 169453478
5-but-1-ynyl-1H-indole
CID 174890563
N-[3-(2-chlorophenyl)prop-2-ynyl]-1H-indole-5-carboxamide
CID 90548825
5,6-dichloro-1H-indole;ethyl formate
CID 174500972
7-chloro-4-oxo-1H-quinoline-6-carbonitrile
CID 53418906
N-[5-chloro-4-(2-hydroxyacetyl)-2-(2-trimethylsilylethynyl)phenyl]acetamide;1-(6-chloro-1H-indol-5-yl)-2-hydroxyethanone
CID 160708554
5-[(4-chlorophenyl)methyl]-1H-indole
CID 22417702
5-chloro-2-(3-sulfanylprop-1-ynyl)benzonitrile
CID 169486559

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol?
The IUPAC name of 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol (CID 169486734) is 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol is SCC#Cc1cc2cc[nH]c2cc1Cl.
What is the InChIKey of 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol?
The InChIKey is YSERQGLCORWQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNS/c12-10-7-11-9(3-4-13-11)6-8(10)2-1-5-14/h3-4,6-7,13-14H,5H2.
What are the key properties of 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol?
3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol has a molecular weight of 221.71 g/mol, XLogP of 3.10, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-1H-indol-5-yl)prop-2-yne-1-thiol is sourced from PubChem (CID 169486734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).