2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol

C16H18S7 — CID 155380138

IUPAC2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol
SMILESSCc1cc(CS)c(CS)c(-c2c(S)cc(S)cc2S)c1CS
InChIInChI=1S/C16H18S7/c17-4-8-1-9(5-18)12(7-20)15(11(8)6-19)16-13(22)2-10(21)3-14(16)23/h1-3,17-23H,4-7H2
InChIKeyCNYFLLFFCMLJNG-UHFFFAOYSA-N
MW434.79 g/mol
LogP5.94
Rot. Bonds5

About 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol

2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol (PubChem CID 155380138) has the molecular formula C16H18S7 and a molecular weight of 434.79 g/mol. Its IUPAC name is 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol.

Molecular Properties

Compound Name2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol
PubChem CID155380138
Molecular FormulaC16H18S7
Molecular Weight434.79 g/mol
Exact Mass433.95
IUPAC Name2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol
SMILESSCc1cc(CS)c(CS)c(-c2c(S)cc(S)cc2S)c1CS
InChIInChI=1S/C16H18S7/c17-4-8-1-9(5-18)12(7-20)15(11(8)6-19)16-13(22)2-10(21)3-14(16)23/h1-3,17-23H,4-7H2
InChIKeyCNYFLLFFCMLJNG-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500434.79
LogP ≤ 55.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol?
The IUPAC name of 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol (CID 155380138) is 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol.
What is the SMILES notation for 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol?
The canonical SMILES for 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol is SCc1cc(CS)c(CS)c(-c2c(S)cc(S)cc2S)c1CS.
What is the InChIKey of 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol?
The InChIKey is CNYFLLFFCMLJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18S7/c17-4-8-1-9(5-18)12(7-20)15(11(8)6-19)16-13(22)2-10(21)3-14(16)23/h1-3,17-23H,4-7H2.
What are the key properties of 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol?
2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol has a molecular weight of 434.79 g/mol, XLogP of 5.94, 5 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetrakis(sulfanylmethyl)phenyl]benzene-1,3,5-trithiol is sourced from PubChem (CID 155380138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).