[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate

C17H15ClO4S2 — CID 134908943

IUPAC[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCc1ccc(C2=CC(c3ccc(C)cc3)=S(O[Cl+3]([O-])([O-])[O-])S2)cc1
InChIInChI=1S/C17H15ClO4S2/c1-12-3-7-14(8-4-12)16-11-17(15-9-5-13(2)6-10-15)24(23-16)22-18(19,20)21/h3-11H,1-2H3
InChIKeyKBSHHAYLOSOSDD-UHFFFAOYSA-N
MW382.89 g/mol
LogP1.62
Rot. Bonds4

About [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate

[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate (PubChem CID 134908943) has the molecular formula C17H15ClO4S2 and a molecular weight of 382.89 g/mol. Its IUPAC name is [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate.

Molecular Properties

Compound Name[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
PubChem CID134908943
Molecular FormulaC17H15ClO4S2
Molecular Weight382.89 g/mol
Exact Mass382.01
IUPAC Name[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
SMILESCc1ccc(C2=CC(c3ccc(C)cc3)=S(O[Cl+3]([O-])([O-])[O-])S2)cc1
InChIInChI=1S/C17H15ClO4S2/c1-12-3-7-14(8-4-12)16-11-17(15-9-5-13(2)6-10-15)24(23-16)22-18(19,20)21/h3-11H,1-2H3
InChIKeyKBSHHAYLOSOSDD-UHFFFAOYSA-N
XLogP1.62
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908558
[3-(4-chlorophenyl)-4-methyl-5-methylsulfanyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908926
(3,5-diphenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl)-diiodo-λ3-iodane
CID 134908547
3-(4-methylphenyl)-1,4-benzodithiine
CID 11459536
3,4-bis(4-methylphenyl)cyclobut-3-ene-1,2-dione
CID 15312557
perchloryl 4-methylbenzenesulfonate
CID 87266305
[4-[4-(methylamino)phenyl]-2,6-diphenylthiopyran-1-yl] perchlorate
CID 134911230
cobalt;bis(1,4-xylene)
CID 67859603
[5-(dimethylamino)-3-(N-methylanilino)-1λ4,2-dithia-4-azacyclopenta-3,5-dien-1-yl] perchlorate
CID 134909909
methane;pentakis(1,4-xylene)
CID 160760083
platinum;1,4-xylene
CID 173034643
silver;tris(4-methylphenyl)phosphane;perchlorate
CID 135045911

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The IUPAC name of [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate (CID 134908943) is [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate.
What is the SMILES notation for [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The canonical SMILES for [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate is Cc1ccc(C2=CC(c3ccc(C)cc3)=S(O[Cl+3]([O-])([O-])[O-])S2)cc1.
What is the InChIKey of [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
The InChIKey is KBSHHAYLOSOSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4S2/c1-12-3-7-14(8-4-12)16-11-17(15-9-5-13(2)6-10-15)24(23-16)22-18(19,20)21/h3-11H,1-2H3.
What are the key properties of [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate?
[3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate has a molecular weight of 382.89 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-methylphenyl)-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate is sourced from PubChem (CID 134908943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).