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

C10H13ClO2S — CID 18176336

IUPAC1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene
SMILESCOC(CSc1cccc(Cl)c1)OC
InChIInChI=1S/C10H13ClO2S/c1-12-10(13-2)7-14-9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3
InChIKeyDNDGZAZZJFILHI-UHFFFAOYSA-N
MW232.73 g/mol
LogP3.05
Rot. Bonds5

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

1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene (PubChem CID 18176336) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene
PubChem CID18176336
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene
SMILESCOC(CSc1cccc(Cl)c1)OC
InChIInChI=1S/C10H13ClO2S/c1-12-10(13-2)7-14-9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3
InChIKeyDNDGZAZZJFILHI-UHFFFAOYSA-N
XLogP3.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 53.05
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-dimethoxyethylsulfanyl)benzene?
The IUPAC name of 1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene (CID 18176336) is 1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene?
The canonical SMILES for 1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene is COC(CSc1cccc(Cl)c1)OC.
What is the InChIKey of 1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene?
The InChIKey is DNDGZAZZJFILHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-12-10(13-2)7-14-9-5-3-4-8(11)6-9/h3-6,10H,7H2,1-2H3.
What are the key properties of 1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene?
1-chloro-3-(2,2-dimethoxyethylsulfanyl)benzene has a molecular weight of 232.73 g/mol, XLogP of 3.05, 5 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-dimethoxyethylsulfanyl)benzene is sourced from PubChem (CID 18176336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).