1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one

C18H20O2S — CID 82164974

IUPAC1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
SMILESCOc1ccc(CSc2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C18H20O2S/c1-13(2)18(19)15-6-10-17(11-7-15)21-12-14-4-8-16(20-3)9-5-14/h4-11,13H,12H2,1-3H3
InChIKeyVXSQVSZAXHSZEV-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.83
Rot. Bonds6

About 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one

1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one (PubChem CID 82164974) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
PubChem CID82164974
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one
SMILESCOc1ccc(CSc2ccc(C(=O)C(C)C)cc2)cc1
InChIInChI=1S/C18H20O2S/c1-13(2)18(19)15-6-10-17(11-7-15)21-12-14-4-8-16(20-3)9-5-14/h4-11,13H,12H2,1-3H3
InChIKeyVXSQVSZAXHSZEV-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[4-[(4-propan-2-ylphenyl)methylsulfanyl]phenyl]propan-1-one
CID 94779815
N-[(4-methoxyphenyl)methyl]-N-methyl-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 8991195
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
[4-[(4-methoxyphenyl)sulfanylmethyl]phenyl]-methylideneoxidanium
CID 91412865
1-[4-(2,2-dimethoxyethylsulfanyl)phenyl]-2-methylpropan-1-one
CID 82164928
N-[(1R)-1-(4-methoxyphenyl)propyl]-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 99957185
N-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2,2-dimethylpropanamide
CID 20712298
3-[(4-methoxyphenyl)sulfanylmethyl]benzamide
CID 47172855
(2R)-3-benzylsulfanyl-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 66559484
1-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 62622412
2-(4-methoxyphenyl)sulfanyl-N-[4-(phenylsulfanylmethyl)phenyl]acetamide
CID 28565140
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one (CID 82164974) is 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one is COc1ccc(CSc2ccc(C(=O)C(C)C)cc2)cc1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one?
The InChIKey is VXSQVSZAXHSZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-13(2)18(19)15-6-10-17(11-7-15)21-12-14-4-8-16(20-3)9-5-14/h4-11,13H,12H2,1-3H3.
What are the key properties of 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one?
1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one has a molecular weight of 300.42 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methylsulfanyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 82164974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).