3-(benzenesulfinyl)hexa-4,5-dien-1-ol

C12H14O2S — CID 101143112

IUPAC3-(benzenesulfinyl)hexa-4,5-dien-1-ol
SMILESC=C=CC(CCO)S(=O)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-2-6-11(9-10-13)15(14)12-7-4-3-5-8-12/h3-8,11,13H,1,9-10H2
InChIKeyYNFRXLUEIZRZSL-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.89
Rot. Bonds5

About 3-(benzenesulfinyl)hexa-4,5-dien-1-ol

3-(benzenesulfinyl)hexa-4,5-dien-1-ol (PubChem CID 101143112) has the molecular formula C12H14O2S and a molecular weight of 222.31 g/mol. Its IUPAC name is 3-(benzenesulfinyl)hexa-4,5-dien-1-ol.

Molecular Properties

Compound Name3-(benzenesulfinyl)hexa-4,5-dien-1-ol
PubChem CID101143112
Molecular FormulaC12H14O2S
Molecular Weight222.31 g/mol
Exact Mass222.07
IUPAC Name3-(benzenesulfinyl)hexa-4,5-dien-1-ol
SMILESC=C=CC(CCO)S(=O)c1ccccc1
InChIInChI=1S/C12H14O2S/c1-2-6-11(9-10-13)15(14)12-7-4-3-5-8-12/h3-8,11,13H,1,9-10H2
InChIKeyYNFRXLUEIZRZSL-UHFFFAOYSA-N
XLogP1.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzenesulfinyl)octa-6,7-dien-1-ol
CID 101143114
3-benzylhexa-4,5-dien-1-ol
CID 132552069
3-diphenylphosphorylhexa-4,5-dien-1-ol
CID 101143116
5-(benzenesulfinyl)hepta-5,6-dien-1-ol
CID 101097126
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
lithium;benzenesulfinic acid;hydride
CID 173027233
1-(benzenesulfinyl)ethenylsulfinylbenzene
CID 19348887
2-(3-hydroxypropyl)penta-3,4-dienoic acid
CID 174740309
(2R)-2-(benzenesulfinyl)propanoic acid
CID 100915860
benzenesulfinic acid;copper
CID 131882722
3-amino-2-(benzenesulfinyl)propanoic acid
CID 64693814
1-fluorobutylsulfinylbenzene
CID 10954577

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)hexa-4,5-dien-1-ol?
The IUPAC name of 3-(benzenesulfinyl)hexa-4,5-dien-1-ol (CID 101143112) is 3-(benzenesulfinyl)hexa-4,5-dien-1-ol.
What is the SMILES notation for 3-(benzenesulfinyl)hexa-4,5-dien-1-ol?
The canonical SMILES for 3-(benzenesulfinyl)hexa-4,5-dien-1-ol is C=C=CC(CCO)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)hexa-4,5-dien-1-ol?
The InChIKey is YNFRXLUEIZRZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2S/c1-2-6-11(9-10-13)15(14)12-7-4-3-5-8-12/h3-8,11,13H,1,9-10H2.
What are the key properties of 3-(benzenesulfinyl)hexa-4,5-dien-1-ol?
3-(benzenesulfinyl)hexa-4,5-dien-1-ol has a molecular weight of 222.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)hexa-4,5-dien-1-ol is sourced from PubChem (CID 101143112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).