2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one

C10H8OS — CID 15914500

IUPAC2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one
SMILESCC#CSc1cccccc1=O
InChIInChI=1S/C10H8OS/c1-2-8-12-10-7-5-3-4-6-9(10)11/h3-7H,1H3
InChIKeyQJIABVMRBPQTPA-UHFFFAOYSA-N
MW176.24 g/mol
LogP2.12
Rot. Bonds1

About 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one

2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one (PubChem CID 15914500) has the molecular formula C10H8OS and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one
PubChem CID15914500
Molecular FormulaC10H8OS
Molecular Weight176.24 g/mol
Exact Mass176.03
IUPAC Name2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one
SMILESCC#CSc1cccccc1=O
InChIInChI=1S/C10H8OS/c1-2-8-12-10-7-5-3-4-6-9(10)11/h3-7H,1H3
InChIKeyQJIABVMRBPQTPA-UHFFFAOYSA-N
XLogP2.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one (CID 15914500) is 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one is CC#CSc1cccccc1=O.
What is the InChIKey of 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one?
The InChIKey is QJIABVMRBPQTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8OS/c1-2-8-12-10-7-5-3-4-6-9(10)11/h3-7H,1H3.
What are the key properties of 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one?
2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one has a molecular weight of 176.24 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-1-ynylsulfanylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15914500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).