3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol

C12H8ClNS — CID 169487292

IUPAC3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C12H8ClNS/c13-11-5-6-14-12-8-9(2-1-7-15)3-4-10(11)12/h3-6,8,15H,7H2
InChIKeyQVVVYLWWVAYVDU-UHFFFAOYSA-N
MW233.72 g/mol
LogP3.17
Rot. Bonds

About 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol

3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol (PubChem CID 169487292) has the molecular formula C12H8ClNS and a molecular weight of 233.72 g/mol. Its IUPAC name is 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol.

Molecular Properties

Compound Name3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol
PubChem CID169487292
Molecular FormulaC12H8ClNS
Molecular Weight233.72 g/mol
Exact Mass233.01
IUPAC Name3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol
SMILESSCC#Cc1ccc2c(Cl)ccnc2c1
InChIInChI=1S/C12H8ClNS/c13-11-5-6-14-12-8-9(2-1-7-15)3-4-10(11)12/h3-6,8,15H,7H2
InChIKeyQVVVYLWWVAYVDU-UHFFFAOYSA-N
XLogP3.17
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

6-(4-bromobut-1-ynyl)-4-chloroquinoline
CID 170466829
7-(3-sulfanylprop-1-ynyl)-3H-quinazolin-4-one
CID 169487286
4,7-dichloroquinoline
CID 6866
4-chloro-7-[(4-chloroquinolin-7-yl)methoxymethyl]quinoline
CID 22054612
7-(2-bromoethyl)-4-chloroquinoline
CID 174461037
4-chloro-7-(2-methoxyethoxy)quinoline
CID 22265262
3-chloro-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171862802
4-chloroquinoline-7-carbaldehyde;methanol
CID 166488648
3-bromo-1-(4-chloroquinolin-7-yl)propane-1,2-diol
CID 171860751
4-chloro-7-hexoxyquinoline
CID 78323998
4-chloro-N,N-dimethylquinoline-7-carboxamide
CID 67304635
3-[4-(chloromethyl)-3-fluorophenyl]prop-2-yne-1-thiol
CID 169486373

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol?
The IUPAC name of 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol (CID 169487292) is 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol.
What is the SMILES notation for 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol?
The canonical SMILES for 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol is SCC#Cc1ccc2c(Cl)ccnc2c1.
What is the InChIKey of 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol?
The InChIKey is QVVVYLWWVAYVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNS/c13-11-5-6-14-12-8-9(2-1-7-15)3-4-10(11)12/h3-6,8,15H,7H2.
What are the key properties of 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol?
3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol has a molecular weight of 233.72 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroquinolin-7-yl)prop-2-yne-1-thiol is sourced from PubChem (CID 169487292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).