3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol

C18H18O3S — CID 11012476

IUPAC3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol
SMILESCOc1ccccc1C=C=C(CCO)S(=O)c1ccccc1
InChIInChI=1S/C18H18O3S/c1-21-18-10-6-5-7-15(18)11-12-17(13-14-19)22(20)16-8-3-2-4-9-16/h2-11,19H,13-14H2,1H3
InChIKeySXXWQKNOOHIJLU-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.38
Rot. Bonds6

About 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol

3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol (PubChem CID 11012476) has the molecular formula C18H18O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol.

Molecular Properties

Compound Name3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol
PubChem CID11012476
Molecular FormulaC18H18O3S
Molecular Weight314.41 g/mol
Exact Mass314.10
IUPAC Name3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol
SMILESCOc1ccccc1C=C=C(CCO)S(=O)c1ccccc1
InChIInChI=1S/C18H18O3S/c1-21-18-10-6-5-7-15(18)11-12-17(13-14-19)22(20)16-8-3-2-4-9-16/h2-11,19H,13-14H2,1H3
InChIKeySXXWQKNOOHIJLU-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol?
The IUPAC name of 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol (CID 11012476) is 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol.
What is the SMILES notation for 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol?
The canonical SMILES for 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol is COc1ccccc1C=C=C(CCO)S(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol?
The InChIKey is SXXWQKNOOHIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S/c1-21-18-10-6-5-7-15(18)11-12-17(13-14-19)22(20)16-8-3-2-4-9-16/h2-11,19H,13-14H2,1H3.
What are the key properties of 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol?
3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol has a molecular weight of 314.41 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfinyl)-5-(2-methoxyphenyl)penta-3,4-dien-1-ol is sourced from PubChem (CID 11012476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).