[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol

C12H12O — CID 130933297

IUPAC[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
SMILESOC[C@H]1C[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C12H12O/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-13H,8-9H2/t11-,12+/m0/s1
InChIKeyNYUKTQRLZRBTII-NWDGAFQWSA-N
MW172.23 g/mol
LogP1.67
Rot. Bonds1

About [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol

[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol (PubChem CID 130933297) has the molecular formula C12H12O and a molecular weight of 172.23 g/mol. Its IUPAC name is [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
PubChem CID130933297
Molecular FormulaC12H12O
Molecular Weight172.23 g/mol
Exact Mass172.09
IUPAC Name[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol
SMILESOC[C@H]1C[C@@H]1C#Cc1ccccc1
InChIInChI=1S/C12H12O/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-13H,8-9H2/t11-,12+/m0/s1
InChIKeyNYUKTQRLZRBTII-NWDGAFQWSA-N
XLogP1.67
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
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 [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?
The IUPAC name of [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol (CID 130933297) is [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol.
What is the SMILES notation for [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?
The canonical SMILES for [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol is OC[C@H]1C[C@@H]1C#Cc1ccccc1.
What is the InChIKey of [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?
The InChIKey is NYUKTQRLZRBTII-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H12O/c13-9-12-8-11(12)7-6-10-4-2-1-3-5-10/h1-5,11-13H,8-9H2/t11-,12+/m0/s1.
What are the key properties of [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol?
[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol has a molecular weight of 172.23 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(2-phenylethynyl)cyclopropyl]methanol is sourced from PubChem (CID 130933297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).