1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone

C19H22O2S — CID 82051791

IUPAC1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone
SMILESCc1cccc(COc2ccc(C(=O)CSC(C)C)cc2)c1
InChIInChI=1S/C19H22O2S/c1-14(2)22-13-19(20)17-7-9-18(10-8-17)21-12-16-6-4-5-15(3)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyIRRZMKRBVZUIDC-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.90
Rot. Bonds7

About 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone

1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone (PubChem CID 82051791) has the molecular formula C19H22O2S and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone
PubChem CID82051791
Molecular FormulaC19H22O2S
Molecular Weight314.45 g/mol
Exact Mass314.13
IUPAC Name1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone
SMILESCc1cccc(COc2ccc(C(=O)CSC(C)C)cc2)c1
InChIInChI=1S/C19H22O2S/c1-14(2)22-13-19(20)17-7-9-18(10-8-17)21-12-16-6-4-5-15(3)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyIRRZMKRBVZUIDC-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[4-[(3-methylphenyl)methoxy]phenyl]propan-1-one
CID 82051803
1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
1-methyl-3-[[4-[[4-[(3-methylphenyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]benzene
CID 146262404
N-[4-[(3-methylphenyl)methoxy]phenyl]acetamide
CID 8522252
1-(4-ethoxyphenyl)-2-(3-methylphenyl)ethanone
CID 62389764
(2R)-2-methyl-4-[4-[(3-methylphenyl)methoxy]phenyl]butanamide
CID 163564541
1-(5-methyl-2-phenylmethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82051831
(E)-3-[4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6065791
[1-hydroxy-1-[4-[(3-methylphenyl)methoxy]phenyl]propan-2-yl]azanium chloride
CID 110184490
(2S)-2-amino-N-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethyl]propanamide
CID 119317869
(Z)-1,1,1-trifluoro-4-hydroxy-4-[4-[(3-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 46784552
3-amino-N-[[4-[(3-methylphenyl)methoxy]phenyl]methyl]butanamide
CID 119712227

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone?
The IUPAC name of 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone (CID 82051791) is 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone?
The canonical SMILES for 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone is Cc1cccc(COc2ccc(C(=O)CSC(C)C)cc2)c1.
What is the InChIKey of 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone?
The InChIKey is IRRZMKRBVZUIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2S/c1-14(2)22-13-19(20)17-7-9-18(10-8-17)21-12-16-6-4-5-15(3)11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone?
1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone has a molecular weight of 314.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methoxy]phenyl]-2-propan-2-ylsulfanylethanone is sourced from PubChem (CID 82051791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).