4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene

C22H29ClOS2 — CID 14404544

IUPAC4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene
SMILESCCCSc1cc(OCCCCCCSc2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C22H29ClOS2/c1-3-15-26-22-17-20(11-8-18(22)2)24-14-6-4-5-7-16-25-21-12-9-19(23)10-13-21/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyLUFSBYWMTZSVKI-UHFFFAOYSA-N
MW409.06 g/mol
LogP7.88
Rot. Bonds12

About 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene

4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene (PubChem CID 14404544) has the molecular formula C22H29ClOS2 and a molecular weight of 409.06 g/mol. Its IUPAC name is 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene.

Molecular Properties

Compound Name4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene
PubChem CID14404544
Molecular FormulaC22H29ClOS2
Molecular Weight409.06 g/mol
Exact Mass408.13
IUPAC Name4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene
SMILESCCCSc1cc(OCCCCCCSc2ccc(Cl)cc2)ccc1C
InChIInChI=1S/C22H29ClOS2/c1-3-15-26-22-17-20(11-8-18(22)2)24-14-6-4-5-7-16-25-21-12-9-19(23)10-13-21/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyLUFSBYWMTZSVKI-UHFFFAOYSA-N
XLogP7.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.06
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene
CID 14404505
4-[(4-chlorophenyl)methoxy]-1-methyl-2-propylsulfanylbenzene
CID 14404513
1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene
CID 14404556
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-chloro-4-(5-chloropentylsulfanyl)benzene
CID 43348477
4-(4-chlorophenyl)sulfanyl-N-methylbutan-1-amine
CID 62583689
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
1-chloro-4-(4-chlorophenoxy)-2-propylsulfanylbenzene
CID 71398745
1-chloro-4-[3-(4-chlorophenyl)sulfanylpropylsulfanyl]benzene
CID 12836424

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene?
The IUPAC name of 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene (CID 14404544) is 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene.
What is the SMILES notation for 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene?
The canonical SMILES for 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene is CCCSc1cc(OCCCCCCSc2ccc(Cl)cc2)ccc1C.
What is the InChIKey of 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene?
The InChIKey is LUFSBYWMTZSVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClOS2/c1-3-15-26-22-17-20(11-8-18(22)2)24-14-6-4-5-7-16-25-21-12-9-19(23)10-13-21/h8-13,17H,3-7,14-16H2,1-2H3.
What are the key properties of 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene?
4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene has a molecular weight of 409.06 g/mol, XLogP of 7.88, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene is sourced from PubChem (CID 14404544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).