1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene

C21H36S5 — CID 12601758

IUPAC1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene
SMILESCC(C)Sc1cc(SC(C)C)c(SC(C)C)c(SC(C)C)c1SC(C)C
InChIInChI=1S/C21H36S5/c1-12(2)22-17-11-18(23-13(3)4)20(25-15(7)8)21(26-16(9)10)19(17)24-14(5)6/h11-16H,1-10H3
InChIKeyHDIFWDURQDSNCP-UHFFFAOYSA-N
MW448.85 g/mol
LogP9.19
Rot. Bonds10

About 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene

1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene (PubChem CID 12601758) has the molecular formula C21H36S5 and a molecular weight of 448.85 g/mol. Its IUPAC name is 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene
PubChem CID12601758
Molecular FormulaC21H36S5
Molecular Weight448.85 g/mol
Exact Mass448.14
IUPAC Name1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene
SMILESCC(C)Sc1cc(SC(C)C)c(SC(C)C)c(SC(C)C)c1SC(C)C
InChIInChI=1S/C21H36S5/c1-12(2)22-17-11-18(23-13(3)4)20(25-15(7)8)21(26-16(9)10)19(17)24-14(5)6/h11-16H,1-10H3
InChIKeyHDIFWDURQDSNCP-UHFFFAOYSA-N
XLogP9.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.85
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene?
The IUPAC name of 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene (CID 12601758) is 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene.
What is the SMILES notation for 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene?
The canonical SMILES for 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene is CC(C)Sc1cc(SC(C)C)c(SC(C)C)c(SC(C)C)c1SC(C)C.
What is the InChIKey of 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene?
The InChIKey is HDIFWDURQDSNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36S5/c1-12(2)22-17-11-18(23-13(3)4)20(25-15(7)8)21(26-16(9)10)19(17)24-14(5)6/h11-16H,1-10H3.
What are the key properties of 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene?
1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene has a molecular weight of 448.85 g/mol, XLogP of 9.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentakis(propan-2-ylsulfanyl)benzene is sourced from PubChem (CID 12601758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).