5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol

C26H22S5 — CID 144907747

IUPAC5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol
SMILESCc1c(S)cc(C(c2ccccc2)(c2ccccc2)c2cc(S)c(S)c(S)c2)cc1S
InChIInChI=1S/C26H22S5/c1-16-21(27)12-19(13-22(16)28)26(17-8-4-2-5-9-17,18-10-6-3-7-11-18)20-14-23(29)25(31)24(30)15-20/h2-15,27-31H,1H3
InChIKeyCREULSKRBDXTRP-UHFFFAOYSA-N
MW494.80 g/mol
LogP7.82
Rot. Bonds4

About 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol

5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol (PubChem CID 144907747) has the molecular formula C26H22S5 and a molecular weight of 494.80 g/mol. Its IUPAC name is 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol.

Molecular Properties

Compound Name5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol
PubChem CID144907747
Molecular FormulaC26H22S5
Molecular Weight494.80 g/mol
Exact Mass494.03
IUPAC Name5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol
SMILESCc1c(S)cc(C(c2ccccc2)(c2ccccc2)c2cc(S)c(S)c(S)c2)cc1S
InChIInChI=1S/C26H22S5/c1-16-21(27)12-19(13-22(16)28)26(17-8-4-2-5-9-17,18-10-6-3-7-11-18)20-14-23(29)25(31)24(30)15-20/h2-15,27-31H,1H3
InChIKeyCREULSKRBDXTRP-UHFFFAOYSA-N
XLogP7.82
TPSA0.00 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 57.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol?
The IUPAC name of 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol (CID 144907747) is 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol.
What is the SMILES notation for 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol?
The canonical SMILES for 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol is Cc1c(S)cc(C(c2ccccc2)(c2ccccc2)c2cc(S)c(S)c(S)c2)cc1S.
What is the InChIKey of 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol?
The InChIKey is CREULSKRBDXTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22S5/c1-16-21(27)12-19(13-22(16)28)26(17-8-4-2-5-9-17,18-10-6-3-7-11-18)20-14-23(29)25(31)24(30)15-20/h2-15,27-31H,1H3.
What are the key properties of 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol?
5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol has a molecular weight of 494.80 g/mol, XLogP of 7.82, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-methyl-3,5-bis(sulfanyl)phenyl]-diphenylmethyl]benzene-1,2,3-trithiol is sourced from PubChem (CID 144907747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).