1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene

C14H8Cl6S — CID 159143973

IUPAC1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene
SMILESClc1ccc(C(Cl)SC(Cl)c2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C14H8Cl6S/c15-9-3-1-7(5-11(9)17)13(19)21-14(20)8-2-4-10(16)12(18)6-8/h1-6,13-14H
InChIKeyKILGRDQUAUJEOX-UHFFFAOYSA-N
MW421.00 g/mol
LogP8.21
Rot. Bonds4

About 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene

1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene (PubChem CID 159143973) has the molecular formula C14H8Cl6S and a molecular weight of 421.00 g/mol. Its IUPAC name is 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene
PubChem CID159143973
Molecular FormulaC14H8Cl6S
Molecular Weight421.00 g/mol
Exact Mass417.85
IUPAC Name1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene
SMILESClc1ccc(C(Cl)SC(Cl)c2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C14H8Cl6S/c15-9-3-1-7(5-11(9)17)13(19)21-14(20)8-2-4-10(16)12(18)6-8/h1-6,13-14H
InChIKeyKILGRDQUAUJEOX-UHFFFAOYSA-N
XLogP8.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.00
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dichloro-4-(1,1,1,3,3,3-hexachloropropan-2-yl)benzene
CID 19844389
CID 87727172
CID 87727172
(1S)-1-(3,4-dichlorophenyl)propane-1,3-diamine;hydrochloride
CID 171220884
(2S)-2-amino-2-(3,4-dichlorophenyl)ethanol;hydrochloride
CID 74889971
1,2-dichloro-4-(1-chloro-2-ethylbutyl)benzene
CID 63436363
1-(3,4-dichlorophenyl)-1-hydroxypropane-2-thione
CID 174744107
1-(3,4-dichlorophenyl)-1-(dimethylamino)propan-2-one;hydrochloride
CID 71239032
1-(3,4-dichlorophenyl)-3-methylbut-2-en-1-ol
CID 79191000
2-bromo-2-(3,4-dichlorophenyl)acetate
CID 18951153
N-[2-chloro-2-(3,4-dichlorophenyl)ethyl]-2-methylpropan-2-amine;hydrochloride
CID 14820786
1-(3,4-dichlorophenyl)-N,N-dimethylethanamine
CID 116914680
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene?
The IUPAC name of 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene (CID 159143973) is 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene is Clc1ccc(C(Cl)SC(Cl)c2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene?
The InChIKey is KILGRDQUAUJEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl6S/c15-9-3-1-7(5-11(9)17)13(19)21-14(20)8-2-4-10(16)12(18)6-8/h1-6,13-14H.
What are the key properties of 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene?
1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene has a molecular weight of 421.00 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[chloro-[chloro-(3,4-dichlorophenyl)methyl]sulfanylmethyl]benzene is sourced from PubChem (CID 159143973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).