1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene

C17H19ClO2S — CID 2283089

IUPAC1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
SMILESCCOc1ccc(OCCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClO2S/c1-2-19-15-6-8-16(9-7-15)20-12-3-13-21-17-10-4-14(18)5-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyGDUFCJPUGNYEFO-UHFFFAOYSA-N
MW322.86 g/mol
LogP5.30
Rot. Bonds8

About 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene

1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene (PubChem CID 2283089) has the molecular formula C17H19ClO2S and a molecular weight of 322.86 g/mol. Its IUPAC name is 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
PubChem CID2283089
Molecular FormulaC17H19ClO2S
Molecular Weight322.86 g/mol
Exact Mass322.08
IUPAC Name1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
SMILESCCOc1ccc(OCCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClO2S/c1-2-19-15-6-8-16(9-7-15)20-12-3-13-21-17-10-4-14(18)5-11-17/h4-11H,2-3,12-13H2,1H3
InChIKeyGDUFCJPUGNYEFO-UHFFFAOYSA-N
XLogP5.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.86
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene 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

4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-(4-chlorophenyl)sulfanyl-N-(2,5-diethoxyphenyl)butanamide
CID 16549738
4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene
CID 14404544
1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
3-(4-ethylsulfanylphenoxy)propan-1-amine
CID 98783329
4-[3-(4-methylphenyl)sulfanylpropoxy]aniline
CID 43366275
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
4-chloro-2-[2-(4-ethoxyphenoxy)ethylsulfanyl]aniline
CID 79525137

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene?
The IUPAC name of 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene (CID 2283089) is 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene.
What is the SMILES notation for 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene?
The canonical SMILES for 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene is CCOc1ccc(OCCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene?
The InChIKey is GDUFCJPUGNYEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S/c1-2-19-15-6-8-16(9-7-15)20-12-3-13-21-17-10-4-14(18)5-11-17/h4-11H,2-3,12-13H2,1H3.
What are the key properties of 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene?
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene has a molecular weight of 322.86 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene is sourced from PubChem (CID 2283089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).