(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol

C13H10O2S — CID 162875242

IUPAC(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
SMILESCC#CC#Cc1ccc(C#C[C@H](O)CO)s1
InChIInChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3/t11-/m0/s1
InChIKeyMZCFHXFKOQBSQU-NSHDSACASA-N
MW230.29 g/mol
LogP0.83
Rot. Bonds1

About (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol

(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol (PubChem CID 162875242) has the molecular formula C13H10O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol.

Molecular Properties

Compound Name(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
PubChem CID162875242
Molecular FormulaC13H10O2S
Molecular Weight230.29 g/mol
Exact Mass230.04
IUPAC Name(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol
SMILESCC#CC#Cc1ccc(C#C[C@H](O)CO)s1
InChIInChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3/t11-/m0/s1
InChIKeyMZCFHXFKOQBSQU-NSHDSACASA-N
XLogP0.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
The IUPAC name of (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol (CID 162875242) is (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol.
What is the SMILES notation for (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
The canonical SMILES for (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol is CC#CC#Cc1ccc(C#C[C@H](O)CO)s1.
What is the InChIKey of (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
The InChIKey is MZCFHXFKOQBSQU-NSHDSACASA-N. The full InChI is InChI=1S/C13H10O2S/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,14-15H,10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol?
(2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol has a molecular weight of 230.29 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yne-1,2-diol is sourced from PubChem (CID 162875242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).