cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone

C13H12OS — CID 169487262

IUPACcyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCS)cc1)C1CC1
InChIInChI=1S/C13H12OS/c14-13(12-7-8-12)11-5-3-10(4-6-11)2-1-9-15/h3-6,12,15H,7-9H2
InChIKeyJNRXIEHAFKNXAI-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.56
Rot. Bonds2

About cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone

cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone (PubChem CID 169487262) has the molecular formula C13H12OS and a molecular weight of 216.31 g/mol. Its IUPAC name is cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone
PubChem CID169487262
Molecular FormulaC13H12OS
Molecular Weight216.31 g/mol
Exact Mass216.06
IUPAC Namecyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone
SMILESO=C(c1ccc(C#CCS)cc1)C1CC1
InChIInChI=1S/C13H12OS/c14-13(12-7-8-12)11-5-3-10(4-6-11)2-1-9-15/h3-6,12,15H,7-9H2
InChIKeyJNRXIEHAFKNXAI-UHFFFAOYSA-N
XLogP2.56
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone?
The IUPAC name of cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone (CID 169487262) is cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone is O=C(c1ccc(C#CCS)cc1)C1CC1.
What is the InChIKey of cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone?
The InChIKey is JNRXIEHAFKNXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c14-13(12-7-8-12)11-5-3-10(4-6-11)2-1-9-15/h3-6,12,15H,7-9H2.
What are the key properties of cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone?
cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone has a molecular weight of 216.31 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(3-sulfanylprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 169487262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).