(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol

C12H9ClOS2 — CID 162853513

IUPAC(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol
SMILESO[C@@H](C#Cc1ccc(-c2cccs2)s1)CCl
InChIInChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2/t9-/m0/s1
InChIKeyGFYWABYZRGXGNU-VIFPVBQESA-N
MW268.79 g/mol
LogP3.43
Rot. Bonds2

About (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol

(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol (PubChem CID 162853513) has the molecular formula C12H9ClOS2 and a molecular weight of 268.79 g/mol. Its IUPAC name is (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol
PubChem CID162853513
Molecular FormulaC12H9ClOS2
Molecular Weight268.79 g/mol
Exact Mass267.98
IUPAC Name(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol
SMILESO[C@@H](C#Cc1ccc(-c2cccs2)s1)CCl
InChIInChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2/t9-/m0/s1
InChIKeyGFYWABYZRGXGNU-VIFPVBQESA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol?
The IUPAC name of (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol (CID 162853513) is (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol.
What is the SMILES notation for (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol?
The canonical SMILES for (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol is O[C@@H](C#Cc1ccc(-c2cccs2)s1)CCl.
What is the InChIKey of (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol?
The InChIKey is GFYWABYZRGXGNU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H9ClOS2/c13-8-9(14)3-4-10-5-6-12(16-10)11-2-1-7-15-11/h1-2,5-7,9,14H,8H2/t9-/m0/s1.
What are the key properties of (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol?
(2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol has a molecular weight of 268.79 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-chloro-4-(5-thiophen-2-ylthiophen-2-yl)but-3-yn-2-ol is sourced from PubChem (CID 162853513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).