(1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol

C13H12O2S2 — CID 76956417

IUPAC(1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol
SMILESCC#Cc1ccc(-c2ccc([C@@H](O)CO)s2)s1
InChIInChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3/t10-/m0/s1
InChIKeyRVVLUQPXASICPK-JTQLQIEISA-N
MW264.37 g/mol
LogP2.87
Rot. Bonds3

About (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol

(1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol (PubChem CID 76956417) has the molecular formula C13H12O2S2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol
PubChem CID76956417
Molecular FormulaC13H12O2S2
Molecular Weight264.37 g/mol
Exact Mass264.03
IUPAC Name(1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol
SMILESCC#Cc1ccc(-c2ccc([C@@H](O)CO)s2)s1
InChIInChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3/t10-/m0/s1
InChIKeyRVVLUQPXASICPK-JTQLQIEISA-N
XLogP2.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol (CID 76956417) is (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol is CC#Cc1ccc(-c2ccc([C@@H](O)CO)s2)s1.
What is the InChIKey of (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol?
The InChIKey is RVVLUQPXASICPK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12O2S2/c1-2-3-9-4-5-12(16-9)13-7-6-11(17-13)10(15)8-14/h4-7,10,14-15H,8H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol?
(1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol has a molecular weight of 264.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethane-1,2-diol is sourced from PubChem (CID 76956417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).