1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone

C17H17ClO2S — CID 103600943

IUPAC1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCc1ccccc1Cl
InChIInChI=1S/C17H17ClO2S/c1-12(19)13-7-8-17(20-2)15(9-13)11-21-10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyQSTAYERNECXGOM-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.98
Rot. Bonds6

About 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone

1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone (PubChem CID 103600943) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
PubChem CID103600943
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1CSCc1ccccc1Cl
InChIInChI=1S/C17H17ClO2S/c1-12(19)13-7-8-17(20-2)15(9-13)11-21-10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3
InChIKeyQSTAYERNECXGOM-UHFFFAOYSA-N
XLogP4.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-(2-chlorophenyl)acetamide
CID 8574543
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-(3-chloro-4-methoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]ethanone
CID 103289013
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
2-[5-[2-(2-chlorophenyl)acetyl]-2-methoxyphenyl]acetic acid
CID 70494068
1-[4-[(2-chlorophenyl)methoxy]-3-hydroxyphenyl]ethanone
CID 10850109
2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-N-ethylacetamide
CID 113218284
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone (CID 103600943) is 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone is COc1ccc(C(C)=O)cc1CSCc1ccccc1Cl.
What is the InChIKey of 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
The InChIKey is QSTAYERNECXGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-12(19)13-7-8-17(20-2)15(9-13)11-21-10-14-5-3-4-6-16(14)18/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone?
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone has a molecular weight of 320.84 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone is sourced from PubChem (CID 103600943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).