1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol

C13H12O2S — CID 10353885

IUPAC1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol
SMILESC/C=C/C#CC#Cc1ccc(C(O)CO)s1
InChIInChI=1S/C13H12O2S/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h2-3,8-9,12,14-15H,10H2,1H3/b3-2+
InChIKeyRCBXJOCDSLBWEX-NSCUHMNNSA-N
MW232.30 g/mol
LogP1.70
Rot. Bonds2

About 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol

1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol (PubChem CID 10353885) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol
PubChem CID10353885
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol
SMILESC/C=C/C#CC#Cc1ccc(C(O)CO)s1
InChIInChI=1S/C13H12O2S/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h2-3,8-9,12,14-15H,10H2,1H3/b3-2+
InChIKeyRCBXJOCDSLBWEX-NSCUHMNNSA-N
XLogP1.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.70
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 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol (CID 10353885) is 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol is C/C=C/C#CC#Cc1ccc(C(O)CO)s1.
What is the InChIKey of 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol?
The InChIKey is RCBXJOCDSLBWEX-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H12O2S/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h2-3,8-9,12,14-15H,10H2,1H3/b3-2+.
What are the key properties of 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol?
1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol has a molecular weight of 232.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(E)-hept-5-en-1,3-diynyl]thiophen-2-yl]ethane-1,2-diol is sourced from PubChem (CID 10353885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).