1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene

C15H14Cl2OS — CID 114320786

IUPAC1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene
SMILESClCc1c(Cl)cccc1OCCSc1ccccc1
InChIInChI=1S/C15H14Cl2OS/c16-11-13-14(17)7-4-8-15(13)18-9-10-19-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyMIXYEMVLGDSKRY-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.25
Rot. Bonds6

About 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene

1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene (PubChem CID 114320786) has the molecular formula C15H14Cl2OS and a molecular weight of 313.25 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene
PubChem CID114320786
Molecular FormulaC15H14Cl2OS
Molecular Weight313.25 g/mol
Exact Mass312.01
IUPAC Name1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene
SMILESClCc1c(Cl)cccc1OCCSc1ccccc1
InChIInChI=1S/C15H14Cl2OS/c16-11-13-14(17)7-4-8-15(13)18-9-10-19-12-5-2-1-3-6-12/h1-8H,9-11H2
InChIKeyMIXYEMVLGDSKRY-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-2-(chloromethyl)-3-(3,3-dimethylbutoxy)benzene
CID 114320774
1,4-dichloro-2-(2-phenylsulfanylethoxy)benzene
CID 78910752
1-chloro-2-(chloromethyl)-3-(2-chlorophenoxy)benzene
CID 28947164
1-chloro-2-(chloromethyl)-3-[2-(2-methoxyethoxy)ethoxy]benzene
CID 114320831
2-bromo-4-(chloromethyl)-1-(2-phenylsulfanylethoxy)benzene
CID 79222083
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
CID 79221926
4-chloro-2-(2-phenylsulfanylethoxy)aniline
CID 79211920
1-chloro-2-(chloromethyl)-3-(2-methylsulfanylphenoxy)benzene
CID 63648869
N-[4-[2-(2-chlorophenoxy)ethylsulfanyl]phenyl]acetamide
CID 8819472
5-chloro-2-(2-phenylsulfanylethoxy)benzaldehyde
CID 79222426
1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
CID 115958347

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene (CID 114320786) is 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene is ClCc1c(Cl)cccc1OCCSc1ccccc1.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene?
The InChIKey is MIXYEMVLGDSKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2OS/c16-11-13-14(17)7-4-8-15(13)18-9-10-19-12-5-2-1-3-6-12/h1-8H,9-11H2.
What are the key properties of 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene?
1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene has a molecular weight of 313.25 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethyl)-3-(2-phenylsulfanylethoxy)benzene is sourced from PubChem (CID 114320786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).