prop-2-ynylsulfanylbenzene

C9H8S — CID 4131667

IUPACprop-2-ynylsulfanylbenzene
SMILESC#CCSc1ccccc1
InChIInChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyHXKVNRKJSSHQQY-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.41
Rot. Bonds2

About prop-2-ynylsulfanylbenzene

prop-2-ynylsulfanylbenzene (PubChem CID 4131667) has the molecular formula C9H8S and a molecular weight of 148.23 g/mol. Its IUPAC name is prop-2-ynylsulfanylbenzene.

Molecular Properties

Compound Nameprop-2-ynylsulfanylbenzene
PubChem CID4131667
Molecular FormulaC9H8S
Molecular Weight148.23 g/mol
Exact Mass148.03
IUPAC Nameprop-2-ynylsulfanylbenzene
SMILESC#CCSc1ccccc1
InChIInChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
InChIKeyHXKVNRKJSSHQQY-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze prop-2-ynylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-ynylsulfanylbenzene?
The IUPAC name of prop-2-ynylsulfanylbenzene (CID 4131667) is prop-2-ynylsulfanylbenzene.
What is the SMILES notation for prop-2-ynylsulfanylbenzene?
The canonical SMILES for prop-2-ynylsulfanylbenzene is C#CCSc1ccccc1.
What is the InChIKey of prop-2-ynylsulfanylbenzene?
The InChIKey is HXKVNRKJSSHQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2.
What are the key properties of prop-2-ynylsulfanylbenzene?
prop-2-ynylsulfanylbenzene has a molecular weight of 148.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynylsulfanylbenzene is sourced from PubChem (CID 4131667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).