pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane

C16H19Cl5O2S — CID 142209301

IUPACpentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane
SMILESCc1cc(C23CCC4(CC2C3)OCCO4)cc(S(Cl)(Cl)(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H19Cl5O2S/c1-11-6-12(8-14(7-11)24(17,18,19,20)21)15-2-3-16(10-13(15)9-15)22-4-5-23-16/h6-8,13H,2-5,9-10H2,1H3
InChIKeyVRHCGZJQKQQEMV-UHFFFAOYSA-N
MW452.66 g/mol
LogP7.18
Rot. Bonds2

About pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane

pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane (PubChem CID 142209301) has the molecular formula C16H19Cl5O2S and a molecular weight of 452.66 g/mol. Its IUPAC name is pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane.

Molecular Properties

Compound Namepentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane
PubChem CID142209301
Molecular FormulaC16H19Cl5O2S
Molecular Weight452.66 g/mol
Exact Mass449.95
IUPAC Namepentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane
SMILESCc1cc(C23CCC4(CC2C3)OCCO4)cc(S(Cl)(Cl)(Cl)(Cl)Cl)c1
InChIInChI=1S/C16H19Cl5O2S/c1-11-6-12(8-14(7-11)24(17,18,19,20)21)15-2-3-16(10-13(15)9-15)22-4-5-23-16/h6-8,13H,2-5,9-10H2,1H3
InChIKeyVRHCGZJQKQQEMV-UHFFFAOYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
CID 90885288
1'-(3-Methylsulfinylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
CID 91562191
1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,3'-bicyclo[4.1.0]heptane]
CID 142673593

Frequently Asked Questions

What is the IUPAC name of pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane?
The IUPAC name of pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane (CID 142209301) is pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane.
What is the SMILES notation for pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane?
The canonical SMILES for pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane is Cc1cc(C23CCC4(CC2C3)OCCO4)cc(S(Cl)(Cl)(Cl)(Cl)Cl)c1.
What is the InChIKey of pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane?
The InChIKey is VRHCGZJQKQQEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl5O2S/c1-11-6-12(8-14(7-11)24(17,18,19,20)21)15-2-3-16(10-13(15)9-15)22-4-5-23-16/h6-8,13H,2-5,9-10H2,1H3.
What are the key properties of pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane?
pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane has a molecular weight of 452.66 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentachloro-(3-methyl-5-spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]-1'-ylphenyl)-λ6-sulfane is sourced from PubChem (CID 142209301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).