prop-1-ynylsulfanylbenzene

C9H8S — CID 590602

IUPACprop-1-ynylsulfanylbenzene
SMILESCC#CSc1ccccc1
InChIInChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,1H3
InChIKeyWGIDBXUWYGBHKT-UHFFFAOYSA-N
MW148.23 g/mol
LogP2.76
Rot. Bonds1

About prop-1-ynylsulfanylbenzene

prop-1-ynylsulfanylbenzene (PubChem CID 590602) has the molecular formula C9H8S and a molecular weight of 148.23 g/mol. Its IUPAC name is prop-1-ynylsulfanylbenzene.

Molecular Properties

Compound Nameprop-1-ynylsulfanylbenzene
PubChem CID590602
Molecular FormulaC9H8S
Molecular Weight148.23 g/mol
Exact Mass148.03
IUPAC Nameprop-1-ynylsulfanylbenzene
SMILESCC#CSc1ccccc1
InChIInChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,1H3
InChIKeyWGIDBXUWYGBHKT-UHFFFAOYSA-N
XLogP2.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-1-ynylsulfanylbenzene?
The IUPAC name of prop-1-ynylsulfanylbenzene (CID 590602) is prop-1-ynylsulfanylbenzene.
What is the SMILES notation for prop-1-ynylsulfanylbenzene?
The canonical SMILES for prop-1-ynylsulfanylbenzene is CC#CSc1ccccc1.
What is the InChIKey of prop-1-ynylsulfanylbenzene?
The InChIKey is WGIDBXUWYGBHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8S/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,1H3.
What are the key properties of prop-1-ynylsulfanylbenzene?
prop-1-ynylsulfanylbenzene has a molecular weight of 148.23 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-ynylsulfanylbenzene is sourced from PubChem (CID 590602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).