(3-ethynylphenyl) thiohypochlorite

C8H5ClS — CID 87439455

IUPAC(3-ethynylphenyl) thiohypochlorite
SMILESC#Cc1cccc(SCl)c1
InChIInChI=1S/C8H5ClS/c1-2-7-4-3-5-8(6-7)10-9/h1,3-6H
InChIKeyRLCJHDNLQGPSBO-UHFFFAOYSA-N
MW168.65 g/mol
LogP2.91
Rot. Bonds1

About (3-ethynylphenyl) thiohypochlorite

(3-ethynylphenyl) thiohypochlorite (PubChem CID 87439455) has the molecular formula C8H5ClS and a molecular weight of 168.65 g/mol. Its IUPAC name is (3-ethynylphenyl) thiohypochlorite.

Molecular Properties

Compound Name(3-ethynylphenyl) thiohypochlorite
PubChem CID87439455
Molecular FormulaC8H5ClS
Molecular Weight168.65 g/mol
Exact Mass167.98
IUPAC Name(3-ethynylphenyl) thiohypochlorite
SMILESC#Cc1cccc(SCl)c1
InChIInChI=1S/C8H5ClS/c1-2-7-4-3-5-8(6-7)10-9/h1,3-6H
InChIKeyRLCJHDNLQGPSBO-UHFFFAOYSA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.65
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-3-ethynylbenzene
CID 102097172
3-(1,2-13C2)ethynyl(13C2)aniline
CID 71308909
N-chloro-3-ethynylaniline
CID 121296947
1-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
3-ethynylbenzenesulfonyl chloride
CID 55279470
(1,2-13C2)ethynylbenzene
CID 71309164
3-ethynylbenzaldehyde
CID 2771644
(3-Ethynylphenyl)(dimethyl)silane
CID 119078863
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
3,5-bis[2-(3-ethynylphenyl)ethynyl]pyridine
CID 15911031
3-ethynylbenzoic acid
CID 15897047
3-ethynyl-N-tris(3-ethynylanilino)silylaniline
CID 141475139

Frequently Asked Questions

What is the IUPAC name of (3-ethynylphenyl) thiohypochlorite?
The IUPAC name of (3-ethynylphenyl) thiohypochlorite (CID 87439455) is (3-ethynylphenyl) thiohypochlorite.
What is the SMILES notation for (3-ethynylphenyl) thiohypochlorite?
The canonical SMILES for (3-ethynylphenyl) thiohypochlorite is C#Cc1cccc(SCl)c1.
What is the InChIKey of (3-ethynylphenyl) thiohypochlorite?
The InChIKey is RLCJHDNLQGPSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClS/c1-2-7-4-3-5-8(6-7)10-9/h1,3-6H.
What are the key properties of (3-ethynylphenyl) thiohypochlorite?
(3-ethynylphenyl) thiohypochlorite has a molecular weight of 168.65 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethynylphenyl) thiohypochlorite is sourced from PubChem (CID 87439455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).