1-chloro-2-(2-methylsulfanylethoxymethyl)benzene

C10H13ClOS — CID 104863774

IUPAC1-chloro-2-(2-methylsulfanylethoxymethyl)benzene
SMILESCSCCOCc1ccccc1Cl
InChIInChI=1S/C10H13ClOS/c1-13-7-6-12-8-9-4-2-3-5-10(9)11/h2-5H,6-8H2,1H3
InChIKeyMMBGFMRITNPHBS-UHFFFAOYSA-N
MW216.73 g/mol
LogP3.22
Rot. Bonds5

About 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene

1-chloro-2-(2-methylsulfanylethoxymethyl)benzene (PubChem CID 104863774) has the molecular formula C10H13ClOS and a molecular weight of 216.73 g/mol. Its IUPAC name is 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2-methylsulfanylethoxymethyl)benzene
PubChem CID104863774
Molecular FormulaC10H13ClOS
Molecular Weight216.73 g/mol
Exact Mass216.04
IUPAC Name1-chloro-2-(2-methylsulfanylethoxymethyl)benzene
SMILESCSCCOCc1ccccc1Cl
InChIInChI=1S/C10H13ClOS/c1-13-7-6-12-8-9-4-2-3-5-10(9)11/h2-5H,6-8H2,1H3
InChIKeyMMBGFMRITNPHBS-UHFFFAOYSA-N
XLogP3.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.73
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene?
The IUPAC name of 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene (CID 104863774) is 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene.
What is the SMILES notation for 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene?
The canonical SMILES for 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene is CSCCOCc1ccccc1Cl.
What is the InChIKey of 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene?
The InChIKey is MMBGFMRITNPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClOS/c1-13-7-6-12-8-9-4-2-3-5-10(9)11/h2-5H,6-8H2,1H3.
What are the key properties of 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene?
1-chloro-2-(2-methylsulfanylethoxymethyl)benzene has a molecular weight of 216.73 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylsulfanylethoxymethyl)benzene is sourced from PubChem (CID 104863774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).