2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene

C20H22Cl4S2 — CID 5078531

IUPAC2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
SMILESClc1ccc(CSCCCCCCSCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl4S2/c21-17-7-5-15(19(23)11-17)13-25-9-3-1-2-4-10-26-14-16-6-8-18(22)12-20(16)24/h5-8,11-12H,1-4,9-10,13-14H2
InChIKeyNOINSBVEUGSLFY-UHFFFAOYSA-N
MW468.34 g/mol
LogP9.03
Rot. Bonds11

About 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene

2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene (PubChem CID 5078531) has the molecular formula C20H22Cl4S2 and a molecular weight of 468.34 g/mol. Its IUPAC name is 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene.

Molecular Properties

Compound Name2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
PubChem CID5078531
Molecular FormulaC20H22Cl4S2
Molecular Weight468.34 g/mol
Exact Mass465.99
IUPAC Name2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene
SMILESClc1ccc(CSCCCCCCSCc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl4S2/c21-17-7-5-15(19(23)11-17)13-25-9-3-1-2-4-10-26-14-16-6-8-18(22)12-20(16)24/h5-8,11-12H,1-4,9-10,13-14H2
InChIKeyNOINSBVEUGSLFY-UHFFFAOYSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.34
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-diethylpropan-1-amine;hydrochloride
CID 3031212
2-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethoxy]ethanamine
CID 82181081
6-[(4-chloro-2-fluorophenyl)methylsulfanyl]hexanoic acid
CID 117098066
1-[(2,4-dichlorophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 66229738
2,4-dichloro-1-[(chloroamino)sulfanylmethyl]benzene
CID 142470358
3-[(5-chloro-2-fluorophenyl)methylsulfanyl]propan-1-amine
CID 103046809
2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 10597619
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-3-pyridin-4-ylthiourea
CID 100598831
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]cyclopentanecarboxamide
CID 100621291
6-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethylsulfanyl]-2H-1,2,4-triazine-3,5-dione
CID 11810612
N-[2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(4-ethylphenyl)acetamide
CID 100554672
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene?
The IUPAC name of 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene (CID 5078531) is 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene.
What is the SMILES notation for 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene?
The canonical SMILES for 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene is Clc1ccc(CSCCCCCCSCc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene?
The InChIKey is NOINSBVEUGSLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl4S2/c21-17-7-5-15(19(23)11-17)13-25-9-3-1-2-4-10-26-14-16-6-8-18(22)12-20(16)24/h5-8,11-12H,1-4,9-10,13-14H2.
What are the key properties of 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene?
2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene has a molecular weight of 468.34 g/mol, XLogP of 9.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-[6-[(2,4-dichlorophenyl)methylsulfanyl]hexylsulfanylmethyl]benzene is sourced from PubChem (CID 5078531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).