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

C16H17ClOS — CID 79217079

IUPAC2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Cl)c1ccccc1SC
InChIInChI=1S/C16H17ClOS/c1-11-8-9-14(18-2)13(10-11)16(17)12-6-4-5-7-15(12)19-3/h4-10,16H,1-3H3
InChIKeyWTFWBOYREAZCHY-UHFFFAOYSA-N
MW292.83 g/mol
LogP5.05
Rot. Bonds4

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

2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene (PubChem CID 79217079) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene.

Molecular Properties

Compound Name2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
PubChem CID79217079
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene
SMILESCOc1ccc(C)cc1C(Cl)c1ccccc1SC
InChIInChI=1S/C16H17ClOS/c1-11-8-9-14(18-2)13(10-11)16(17)12-6-4-5-7-15(12)19-3/h4-10,16H,1-3H3
InChIKeyWTFWBOYREAZCHY-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(2-methylsulfanylphenyl)methyl]-1-ethoxy-4-methylbenzene
CID 79206729
2-[chloro-(2-methoxyphenyl)methyl]-1,4-dimethylbenzene
CID 55197746
2-bromo-4-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxybenzene
CID 79217642
2-[chloro-(2-methoxy-5-methylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879793
1-[chloro-(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-4-methylbenzene
CID 104546404
2-[chloro-(3-iodophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63435254
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-methylsulfanylbenzamide
CID 18200468
1-bromo-5-chloro-3-[chloro-(2-methoxy-5-methylphenyl)methyl]-2-methoxybenzene
CID 63431157
2-(1-chloro-2-methyl-2-phenylpropyl)-1-methoxy-4-methylbenzene
CID 63434775
5-[chloro-(2-methoxy-5-methylphenyl)methyl]-2,3-dimethylthiophene
CID 65238549
2-[bromo-(2-fluorophenyl)methyl]-1-methoxy-4-methylbenzene
CID 63443769
2-[1-chloro-2-(2-methylphenyl)ethyl]-1-methoxy-4-methylbenzene
CID 63434818

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene?
The IUPAC name of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene (CID 79217079) is 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene.
What is the SMILES notation for 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene?
The canonical SMILES for 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene is COc1ccc(C)cc1C(Cl)c1ccccc1SC.
What is the InChIKey of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene?
The InChIKey is WTFWBOYREAZCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-11-8-9-14(18-2)13(10-11)16(17)12-6-4-5-7-15(12)19-3/h4-10,16H,1-3H3.
What are the key properties of 2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene?
2-[chloro-(2-methylsulfanylphenyl)methyl]-1-methoxy-4-methylbenzene has a molecular weight of 292.83 g/mol, XLogP of 5.05, 4 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-methoxy-4-methylbenzene is sourced from PubChem (CID 79217079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).