3-(benzenesulfinyl)octa-6,7-dien-1-ol

C14H18O2S — CID 101143114

IUPAC3-(benzenesulfinyl)octa-6,7-dien-1-ol
SMILESC=C=CCCC(CCO)S(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-3-5-8-14(11-12-15)17(16)13-9-6-4-7-10-13/h3-4,6-7,9-10,14-15H,1,5,8,11-12H2
InChIKeyLUBWQAWEJMZIIX-UHFFFAOYSA-N
MW250.36 g/mol
LogP2.67
Rot. Bonds7

About 3-(benzenesulfinyl)octa-6,7-dien-1-ol

3-(benzenesulfinyl)octa-6,7-dien-1-ol (PubChem CID 101143114) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 3-(benzenesulfinyl)octa-6,7-dien-1-ol.

Molecular Properties

Compound Name3-(benzenesulfinyl)octa-6,7-dien-1-ol
PubChem CID101143114
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name3-(benzenesulfinyl)octa-6,7-dien-1-ol
SMILESC=C=CCCC(CCO)S(=O)c1ccccc1
InChIInChI=1S/C14H18O2S/c1-2-3-5-8-14(11-12-15)17(16)13-9-6-4-7-10-13/h3-4,6-7,9-10,14-15H,1,5,8,11-12H2
InChIKeyLUBWQAWEJMZIIX-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(benzenesulfinyl)hexa-4,5-dien-1-ol
CID 101143112
dibenzyl 2-penta-3,4-dienylpropanedioate
CID 11002607
3-benzylhexa-4,5-dien-1-ol
CID 132552069
5-(benzenesulfinyl)hepta-5,6-dien-1-ol
CID 101097126
[(R)-[(4S)-6,6-dimethylhept-1-en-4-yl]sulfinyl]benzene
CID 11118501
3-diphenylphosphorylhexa-4,5-dien-1-ol
CID 101143116
3-(benzenesulfinyl)pentanenitrile
CID 64690029
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
1-fluorobutylsulfinylbenzene
CID 10954577
lithium;benzenesulfinic acid;hydride
CID 173027233
penta-3,4-dienyl benzoate
CID 11252454
[3-(benzenesulfinyl)-3-fluoropropyl]benzene
CID 13415037

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)octa-6,7-dien-1-ol?
The IUPAC name of 3-(benzenesulfinyl)octa-6,7-dien-1-ol (CID 101143114) is 3-(benzenesulfinyl)octa-6,7-dien-1-ol.
What is the SMILES notation for 3-(benzenesulfinyl)octa-6,7-dien-1-ol?
The canonical SMILES for 3-(benzenesulfinyl)octa-6,7-dien-1-ol is C=C=CCCC(CCO)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)octa-6,7-dien-1-ol?
The InChIKey is LUBWQAWEJMZIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-2-3-5-8-14(11-12-15)17(16)13-9-6-4-7-10-13/h3-4,6-7,9-10,14-15H,1,5,8,11-12H2.
What are the key properties of 3-(benzenesulfinyl)octa-6,7-dien-1-ol?
3-(benzenesulfinyl)octa-6,7-dien-1-ol has a molecular weight of 250.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)octa-6,7-dien-1-ol is sourced from PubChem (CID 101143114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).