(2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane

C12H11ClO — CID 125483807

IUPAC(2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane
SMILESClc1ccc(C#C[C@@H]2CCCO2)cc1
InChIInChI=1S/C12H11ClO/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h3-4,6-7,12H,1-2,9H2/t12-/m0/s1
InChIKeyZDEICQFLBYSTBK-LBPRGKRZSA-N
MW206.67 g/mol
LogP2.87
Rot. Bonds

About (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane

(2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane (PubChem CID 125483807) has the molecular formula C12H11ClO and a molecular weight of 206.67 g/mol. Its IUPAC name is (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane.

Molecular Properties

Compound Name(2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane
PubChem CID125483807
Molecular FormulaC12H11ClO
Molecular Weight206.67 g/mol
Exact Mass206.05
IUPAC Name(2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane
SMILESClc1ccc(C#C[C@@H]2CCCO2)cc1
InChIInChI=1S/C12H11ClO/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h3-4,6-7,12H,1-2,9H2/t12-/m0/s1
InChIKeyZDEICQFLBYSTBK-LBPRGKRZSA-N
XLogP2.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(oxolan-2-yl)ethynyl]phenyl]ethanone
CID 102141437
2-(2-naphthalen-1-ylethynyl)oxolane
CID 102141439
2-(2-thiophen-2-ylethynyl)oxolane
CID 134859564
ethoxy-[4-[2-(oxolan-2-yl)ethynyl]phenyl]-bis(prop-2-enyl)silane
CID 89242142
(2R)-2-(4-chlorophenyl)oxolane
CID 54328866
2-[2-(2-ethylphenyl)ethynyl]oxolane
CID 102141444
ethane;4-methyl-2-[2-(oxolan-2-yl)ethynyl]pyridine
CID 164927006
2-(4-chlorophenyl)oxolane;formaldehyde
CID 169170436
4-(4-chlorophenyl)-2-(oxiran-2-yl)but-3-yn-2-ol
CID 102516547
1-chloro-N-hydroxyformonitrilium;2-(4-chlorophenyl)oxolane
CID 169170437
1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497088
2-[(4-chlorophenyl)methoxy]oxolane
CID 102105550

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane?
The IUPAC name of (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane (CID 125483807) is (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane.
What is the SMILES notation for (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane?
The canonical SMILES for (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane is Clc1ccc(C#C[C@@H]2CCCO2)cc1.
What is the InChIKey of (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane?
The InChIKey is ZDEICQFLBYSTBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11ClO/c13-11-6-3-10(4-7-11)5-8-12-2-1-9-14-12/h3-4,6-7,12H,1-2,9H2/t12-/m0/s1.
What are the key properties of (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane?
(2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane has a molecular weight of 206.67 g/mol, XLogP of 2.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(4-chlorophenyl)ethynyl]oxolane is sourced from PubChem (CID 125483807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).