1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone

C18H18O3S3 — CID 24895120

IUPAC1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSC(=S)SCCOc2ccccc2)cc1
InChIInChI=1S/C18H18O3S3/c1-20-15-9-7-14(8-10-15)17(19)13-24-18(22)23-12-11-21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyUZQQTDOTLQIURV-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.71
Rot. Bonds8

About 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone

1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone (PubChem CID 24895120) has the molecular formula C18H18O3S3 and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone
PubChem CID24895120
Molecular FormulaC18H18O3S3
Molecular Weight378.54 g/mol
Exact Mass378.04
IUPAC Name1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSC(=S)SCCOc2ccccc2)cc1
InChIInChI=1S/C18H18O3S3/c1-20-15-9-7-14(8-10-15)17(19)13-24-18(22)23-12-11-21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3
InChIKeyUZQQTDOTLQIURV-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone (CID 24895120) is 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone is COc1ccc(C(=O)CSC(=S)SCCOc2ccccc2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone?
The InChIKey is UZQQTDOTLQIURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S3/c1-20-15-9-7-14(8-10-15)17(19)13-24-18(22)23-12-11-21-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone?
1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone has a molecular weight of 378.54 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(2-phenoxyethylsulfanylcarbothioylsulfanyl)ethanone is sourced from PubChem (CID 24895120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).