1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one

C19H22O2S — CID 94779718

IUPAC1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(SCc2cccc(OC)c2)cc1
InChIInChI=1S/C19H22O2S/c1-3-4-8-19(20)16-9-11-18(12-10-16)22-14-15-6-5-7-17(13-15)21-2/h5-7,9-13H,3-4,8,14H2,1-2H3
InChIKeyJOQPIFUTVIHCJF-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.36
Rot. Bonds8

About 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one

1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one (PubChem CID 94779718) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
PubChem CID94779718
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
SMILESCCCCC(=O)c1ccc(SCc2cccc(OC)c2)cc1
InChIInChI=1S/C19H22O2S/c1-3-4-8-19(20)16-9-11-18(12-10-16)22-14-15-6-5-7-17(13-15)21-2/h5-7,9-13H,3-4,8,14H2,1-2H3
InChIKeyJOQPIFUTVIHCJF-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779717
6-(3-methoxyphenyl)-1-(4-methoxyphenyl)hexan-1-one
CID 164679633
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
(3-methoxyphenyl)methyl pentanoate
CID 78789338
1-(4-ethylphenyl)-2-(3-methoxyphenyl)sulfanylethanone
CID 43426414
1-(4-butan-2-ylphenyl)-2-(3-methoxyphenyl)ethanone
CID 43337811
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
1-(3-methoxyphenyl)heptan-2-one
CID 61056670
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
1-(4-ethylsulfanylphenyl)nonan-1-one
CID 106847827

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one?
The IUPAC name of 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one (CID 94779718) is 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one is CCCCC(=O)c1ccc(SCc2cccc(OC)c2)cc1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one?
The InChIKey is JOQPIFUTVIHCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-3-4-8-19(20)16-9-11-18(12-10-16)22-14-15-6-5-7-17(13-15)21-2/h5-7,9-13H,3-4,8,14H2,1-2H3.
What are the key properties of 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one?
1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one has a molecular weight of 314.45 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one is sourced from PubChem (CID 94779718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).