1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene

C10H12Cl2O2S — CID 19350985

IUPAC1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene
SMILESCOC(CSc1cc(Cl)cc(Cl)c1)OC
InChIInChI=1S/C10H12Cl2O2S/c1-13-10(14-2)6-15-9-4-7(11)3-8(12)5-9/h3-5,10H,6H2,1-2H3
InChIKeyWRFUAQYDLZOKPE-UHFFFAOYSA-N
MW267.18 g/mol
LogP3.70
Rot. Bonds5

About 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene

1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene (PubChem CID 19350985) has the molecular formula C10H12Cl2O2S and a molecular weight of 267.18 g/mol. Its IUPAC name is 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene
PubChem CID19350985
Molecular FormulaC10H12Cl2O2S
Molecular Weight267.18 g/mol
Exact Mass265.99
IUPAC Name1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene
SMILESCOC(CSc1cc(Cl)cc(Cl)c1)OC
InChIInChI=1S/C10H12Cl2O2S/c1-13-10(14-2)6-15-9-4-7(11)3-8(12)5-9/h3-5,10H,6H2,1-2H3
InChIKeyWRFUAQYDLZOKPE-UHFFFAOYSA-N
XLogP3.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.18
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene?
The IUPAC name of 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene (CID 19350985) is 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene.
What is the SMILES notation for 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene?
The canonical SMILES for 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene is COC(CSc1cc(Cl)cc(Cl)c1)OC.
What is the InChIKey of 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene?
The InChIKey is WRFUAQYDLZOKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O2S/c1-13-10(14-2)6-15-9-4-7(11)3-8(12)5-9/h3-5,10H,6H2,1-2H3.
What are the key properties of 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene?
1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene has a molecular weight of 267.18 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(2,2-dimethoxyethylsulfanyl)benzene is sourced from PubChem (CID 19350985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).