2,3-diethynylbenzenethiol

C10H6S — CID 87439186

IUPAC2,3-diethynylbenzenethiol
SMILESC#Cc1cccc(S)c1C#C
InChIInChI=1S/C10H6S/c1-3-8-6-5-7-10(11)9(8)4-2/h1-2,5-7,11H
InChIKeyLTRFTQOQKSSSEO-UHFFFAOYSA-N
MW158.22 g/mol
LogP1.94
Rot. Bonds

About 2,3-diethynylbenzenethiol

2,3-diethynylbenzenethiol (PubChem CID 87439186) has the molecular formula C10H6S and a molecular weight of 158.22 g/mol. Its IUPAC name is 2,3-diethynylbenzenethiol.

Molecular Properties

Compound Name2,3-diethynylbenzenethiol
PubChem CID87439186
Molecular FormulaC10H6S
Molecular Weight158.22 g/mol
Exact Mass158.02
IUPAC Name2,3-diethynylbenzenethiol
SMILESC#Cc1cccc(S)c1C#C
InChIInChI=1S/C10H6S/c1-3-8-6-5-7-10(11)9(8)4-2/h1-2,5-7,11H
InChIKeyLTRFTQOQKSSSEO-UHFFFAOYSA-N
XLogP1.94
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2,3-diethynylbenzenethiol?
The IUPAC name of 2,3-diethynylbenzenethiol (CID 87439186) is 2,3-diethynylbenzenethiol.
What is the SMILES notation for 2,3-diethynylbenzenethiol?
The canonical SMILES for 2,3-diethynylbenzenethiol is C#Cc1cccc(S)c1C#C.
What is the InChIKey of 2,3-diethynylbenzenethiol?
The InChIKey is LTRFTQOQKSSSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6S/c1-3-8-6-5-7-10(11)9(8)4-2/h1-2,5-7,11H.
What are the key properties of 2,3-diethynylbenzenethiol?
2,3-diethynylbenzenethiol has a molecular weight of 158.22 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethynylbenzenethiol is sourced from PubChem (CID 87439186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).