1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene

C12H17ClO2S — CID 18689869

IUPAC1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene
SMILESCCOC(CSc1cccc(Cl)c1)OCC
InChIInChI=1S/C12H17ClO2S/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyGQAWGEXHWPLQSI-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.83
Rot. Bonds7

About 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene

1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene (PubChem CID 18689869) has the molecular formula C12H17ClO2S and a molecular weight of 260.79 g/mol. Its IUPAC name is 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene
PubChem CID18689869
Molecular FormulaC12H17ClO2S
Molecular Weight260.79 g/mol
Exact Mass260.06
IUPAC Name1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene
SMILESCCOC(CSc1cccc(Cl)c1)OCC
InChIInChI=1S/C12H17ClO2S/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9H2,1-2H3
InChIKeyGQAWGEXHWPLQSI-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.83
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-chloro-3-(2,2-diethoxyethylsulfanyl)benzene?
The IUPAC name of 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene (CID 18689869) is 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene is CCOC(CSc1cccc(Cl)c1)OCC.
What is the InChIKey of 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene?
The InChIKey is GQAWGEXHWPLQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2S/c1-3-14-12(15-4-2)9-16-11-7-5-6-10(13)8-11/h5-8,12H,3-4,9H2,1-2H3.
What are the key properties of 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene?
1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene has a molecular weight of 260.79 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,2-diethoxyethylsulfanyl)benzene is sourced from PubChem (CID 18689869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).