1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol

C25H28O2S2 — CID 158640148

IUPAC1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol
SMILESCOc1ccc(C(=O)CSCc2ccc(C)cc2)cc1.Cc1ccc(CS)cc1
InChIInChI=1S/C17H18O2S.C8H10S/c1-13-3-5-14(6-4-13)11-20-12-17(18)15-7-9-16(19-2)10-8-15;1-7-2-4-8(6-9)5-3-7/h3-10H,11-12H2,1-2H3;2-5,9H,6H2,1H3
InChIKeyIAGUCYOFIVWNJK-UHFFFAOYSA-N
MW424.63 g/mol
LogP6.54
Rot. Bonds7

About 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol

1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol (PubChem CID 158640148) has the molecular formula C25H28O2S2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol
PubChem CID158640148
Molecular FormulaC25H28O2S2
Molecular Weight424.63 g/mol
Exact Mass424.15
IUPAC Name1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol
SMILESCOc1ccc(C(=O)CSCc2ccc(C)cc2)cc1.Cc1ccc(CS)cc1
InChIInChI=1S/C17H18O2S.C8H10S/c1-13-3-5-14(6-4-13)11-20-12-17(18)15-7-9-16(19-2)10-8-15;1-7-2-4-8(6-9)5-3-7/h3-10H,11-12H2,1-2H3;2-5,9H,6H2,1H3
InChIKeyIAGUCYOFIVWNJK-UHFFFAOYSA-N
XLogP6.54
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 82178483
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 50874829
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 4229850
2-[(4-methoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 53279533
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)ethanone
CID 103289071
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773410
ethane;(4-methoxyphenyl)methanethiol
CID 143963839
2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]propanedioic acid
CID 58403888
1-(4-methoxyphenyl)-2-pentylsulfanylethanone
CID 107752497
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
5-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopentanamide
CID 110298184

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol?
The IUPAC name of 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol (CID 158640148) is 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol is COc1ccc(C(=O)CSCc2ccc(C)cc2)cc1.Cc1ccc(CS)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol?
The InChIKey is IAGUCYOFIVWNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2S.C8H10S/c1-13-3-5-14(6-4-13)11-20-12-17(18)15-7-9-16(19-2)10-8-15;1-7-2-4-8(6-9)5-3-7/h3-10H,11-12H2,1-2H3;2-5,9H,6H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol?
1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol has a molecular weight of 424.63 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol is sourced from PubChem (CID 158640148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).