2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene

C17H19ClOS — CID 79206729

IUPAC2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)c1ccccc1SC
InChIInChI=1S/C17H19ClOS/c1-4-19-15-10-9-12(2)11-14(15)17(18)13-7-5-6-8-16(13)20-3/h5-11,17H,4H2,1-3H3
InChIKeyXWIATDNGVRECCI-UHFFFAOYSA-N
MW306.86 g/mol
LogP5.44
Rot. Bonds5

About 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene

2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene (PubChem CID 79206729) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
PubChem CID79206729
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
SMILESCCOc1ccc(C)cc1C(Cl)c1ccccc1SC
InChIInChI=1S/C17H19ClOS/c1-4-19-15-10-9-12(2)11-14(15)17(18)13-7-5-6-8-16(13)20-3/h5-11,17H,4H2,1-3H3
InChIKeyXWIATDNGVRECCI-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
CID 79217079
1,2-dichloro-3-[chloro-(2-ethoxy-5-methylphenyl)methyl]benzene
CID 63443873
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63444048
2-(1-chloropropyl)-1-ethoxy-4-methylbenzene
CID 62302672
1-[chloro-(2-ethoxy-5-methylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884602
2-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 82799142
2-chloro-4-[chloro-(2-ethoxy-5-methylphenyl)methyl]-1-fluorobenzene
CID 82879816
(2-ethoxyphenyl)-(2-methylsulfanylphenyl)methanamine
CID 115853757
(2-ethoxy-5-methylphenyl)-(2-methylphenyl)methanol
CID 62302666
2-(1-chloro-2-methyl-2-phenylpropyl)-1-ethoxy-4-methylbenzene
CID 63444274
(3-chloro-2-fluorophenyl)-(2-ethoxy-5-methylphenyl)methanol
CID 81266896
4-chloro-2-[chloro-(2-ethoxyphenyl)methyl]-1-methoxybenzene
CID 104546392

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene?
The IUPAC name of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene (CID 79206729) is 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene.
What is the SMILES notation for 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene?
The canonical SMILES for 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene is CCOc1ccc(C)cc1C(Cl)c1ccccc1SC.
What is the InChIKey of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene?
The InChIKey is XWIATDNGVRECCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-4-19-15-10-9-12(2)11-14(15)17(18)13-7-5-6-8-16(13)20-3/h5-11,17H,4H2,1-3H3.
What are the key properties of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene?
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene has a molecular weight of 306.86 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene is sourced from PubChem (CID 79206729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).