2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene

C15H14Cl2OS — CID 79217437

IUPAC2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(C(Cl)c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C15H14Cl2OS/c1-18-14-8-5-11(9-13(14)16)15(17)10-3-6-12(19-2)7-4-10/h3-9,15H,1-2H3
InChIKeyLMBMXBHYOHVXKX-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.40
Rot. Bonds4

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

2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene (PubChem CID 79217437) has the molecular formula C15H14Cl2OS and a molecular weight of 313.25 g/mol. Its IUPAC name is 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene
PubChem CID79217437
Molecular FormulaC15H14Cl2OS
Molecular Weight313.25 g/mol
Exact Mass312.01
IUPAC Name2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene
SMILESCOc1ccc(C(Cl)c2ccc(SC)cc2)cc1Cl
InChIInChI=1S/C15H14Cl2OS/c1-18-14-8-5-11(9-13(14)16)15(17)10-3-6-12(19-2)7-4-10/h3-9,15H,1-2H3
InChIKeyLMBMXBHYOHVXKX-UHFFFAOYSA-N
XLogP5.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.40
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-4-[chloro-(4-methylphenyl)methyl]-1-methoxybenzene
CID 55198679
1,3-dichloro-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 55198869
1,3-dibromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 107980802
2-chloro-4-[chloro-(3-fluoro-4-methoxyphenyl)methyl]-1-fluorobenzene
CID 82879437
1-[chloro-(3-chloro-4-methoxyphenyl)methyl]-2,3,4-trifluorobenzene
CID 79756898
(3-chloro-4-methoxyphenyl)-(4-fluorophenyl)methanol
CID 61100698
1,2-dichloro-3-[chloro-(3-chloro-4-methoxyphenyl)methyl]benzene
CID 63428742
2-bromo-5-[chloro-(3-chloro-4-methoxyphenyl)methyl]furan
CID 61081362
2-chloro-4-[chloro-(4-chloro-2-methylphenyl)methyl]-1-methoxybenzene
CID 114028096
(3-chloro-4-methoxyphenyl)-(3,5-difluorophenyl)methanol
CID 61100009
1-(3-chloro-4-methoxyphenyl)ethylazanium chloride
CID 10560966
N-chloro-1-(3-chloro-4-methoxyphenyl)ethanamine
CID 123395462

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene?
The IUPAC name of 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene (CID 79217437) is 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene.
What is the SMILES notation for 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene?
The canonical SMILES for 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene is COc1ccc(C(Cl)c2ccc(SC)cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene?
The InChIKey is LMBMXBHYOHVXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2OS/c1-18-14-8-5-11(9-13(14)16)15(17)10-3-6-12(19-2)7-4-10/h3-9,15H,1-2H3.
What are the key properties of 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene?
2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene has a molecular weight of 313.25 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[chloro-(4-methylsulfanylphenyl)methyl]-1-methoxybenzene is sourced from PubChem (CID 79217437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).