1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

C17H17ClO2S — CID 60624649

IUPAC1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1ccccc1Cl
InChIInChI=1S/C17H17ClO2S/c1-3-20-16-9-8-13(12(2)19)10-14(16)11-21-17-7-5-4-6-15(17)18/h4-10H,3,11H2,1-2H3
InChIKeyJAVMSXCEUWPECC-UHFFFAOYSA-N
MW320.84 g/mol
LogP5.23
Rot. Bonds6

About 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 60624649) has the molecular formula C17H17ClO2S and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID60624649
Molecular FormulaC17H17ClO2S
Molecular Weight320.84 g/mol
Exact Mass320.06
IUPAC Name1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1ccccc1Cl
InChIInChI=1S/C17H17ClO2S/c1-3-20-16-9-8-13(12(2)19)10-14(16)11-21-17-7-5-4-6-15(17)18/h4-10H,3,11H2,1-2H3
InChIKeyJAVMSXCEUWPECC-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.84
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60731108
1-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7690393
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686
1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
1-[4-ethoxy-3-(3-hydroxybutan-2-ylsulfanylmethyl)phenyl]ethanone
CID 103705798
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829
1-[4-ethoxy-3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]ethanone
CID 2087960
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 60624649) is 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1ccccc1Cl.
What is the InChIKey of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is JAVMSXCEUWPECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2S/c1-3-20-16-9-8-13(12(2)19)10-14(16)11-21-17-7-5-4-6-15(17)18/h4-10H,3,11H2,1-2H3.
What are the key properties of 1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 320.84 g/mol, XLogP of 5.23, 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)sulfanylmethyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 60624649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).