hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane

C13H7Cl5OS2 — CID 20531867

IUPAChydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane
SMILESCc1ccc(S(O)=S)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C13H7Cl5OS2/c1-5-2-3-7(21(19)20)6(4-5)8-9(14)11(16)13(18)12(17)10(8)15/h2-4H,1H3,(H,19,20)
InChIKeyRYYHDPQILYSQAL-UHFFFAOYSA-N
MW420.60 g/mol
LogP6.84
Rot. Bonds2

About hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane

hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane (PubChem CID 20531867) has the molecular formula C13H7Cl5OS2 and a molecular weight of 420.60 g/mol. Its IUPAC name is hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane.

Molecular Properties

Compound Namehydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane
PubChem CID20531867
Molecular FormulaC13H7Cl5OS2
Molecular Weight420.60 g/mol
Exact Mass417.84
IUPAC Namehydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane
SMILESCc1ccc(S(O)=S)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1
InChIInChI=1S/C13H7Cl5OS2/c1-5-2-3-7(21(19)20)6(4-5)8-9(14)11(16)13(18)12(17)10(8)15/h2-4H,1H3,(H,19,20)
InChIKeyRYYHDPQILYSQAL-UHFFFAOYSA-N
XLogP6.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-4-methylbenzenesulfinic acid
CID 69115746
4-methyl-2-(2,3,5,6-tetrachlorophenyl)aniline
CID 55197887
1,3-dichloro-2-(2,5-dimethylphenyl)benzene
CID 66641397
(2-chloro-4-methylphenyl)methanesulfinic acid
CID 174497661
(2-chloro-5-methylphenyl) hydrogen sulfite
CID 174462523
2-(4-chlorophenyl)-4-methylbenzenesulfinate
CID 69115745
1,2-dichloro-4-methylbenzene;zinc
CID 174694337
2-(2,4-dichlorophenyl)-4-methylphenol
CID 83130752
2-(3-chloro-2-methylphenyl)-4-methylphenol
CID 159941781
1-chloro-4-methyl-2-(5-methyl-2-propan-2-ylphenyl)benzene
CID 91389922
bis(2-chloro-4-methylphenyl)borinic acid
CID 66918175
(2-chloro-4-methylphenyl) thiohypofluorite
CID 144706929

Frequently Asked Questions

What is the IUPAC name of hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane?
The IUPAC name of hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane (CID 20531867) is hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane.
What is the SMILES notation for hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane?
The canonical SMILES for hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane is Cc1ccc(S(O)=S)c(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c1.
What is the InChIKey of hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane?
The InChIKey is RYYHDPQILYSQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl5OS2/c1-5-2-3-7(21(19)20)6(4-5)8-9(14)11(16)13(18)12(17)10(8)15/h2-4H,1H3,(H,19,20).
What are the key properties of hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane?
hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane has a molecular weight of 420.60 g/mol, XLogP of 6.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[4-methyl-2-(2,3,4,5,6-pentachlorophenyl)phenyl]-sulfanylidene-λ4-sulfane is sourced from PubChem (CID 20531867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).