3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol

C14H20O2S — CID 174906161

IUPAC3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol
SMILESCC=C(C)C=C1C(=CC(C)=CC)C(O)SC1O
InChIInChI=1S/C14H20O2S/c1-5-9(3)7-11-12(8-10(4)6-2)14(16)17-13(11)15/h5-8,13-16H,1-4H3
InChIKeyIUGLPZDXYUWPFD-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.16
Rot. Bonds2

About 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol

3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol (PubChem CID 174906161) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol.

Molecular Properties

Compound Name3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol
PubChem CID174906161
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol
SMILESCC=C(C)C=C1C(=CC(C)=CC)C(O)SC1O
InChIInChI=1S/C14H20O2S/c1-5-9(3)7-11-12(8-10(4)6-2)14(16)17-13(11)15/h5-8,13-16H,1-4H3
InChIKeyIUGLPZDXYUWPFD-UHFFFAOYSA-N
XLogP3.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol?
The IUPAC name of 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol (CID 174906161) is 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol.
What is the SMILES notation for 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol?
The canonical SMILES for 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol is CC=C(C)C=C1C(=CC(C)=CC)C(O)SC1O.
What is the InChIKey of 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol?
The InChIKey is IUGLPZDXYUWPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-5-9(3)7-11-12(8-10(4)6-2)14(16)17-13(11)15/h5-8,13-16H,1-4H3.
What are the key properties of 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol?
3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol has a molecular weight of 252.38 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(2-methylbut-2-enylidene)thiolane-2,5-diol is sourced from PubChem (CID 174906161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).