4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol

C20H15ClN2OS2 — CID 135603470

IUPAC4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol
SMILESOc1c(/C=N/c2ccccc2S)cc(Cl)cc1/C=N/c1ccccc1S
InChIInChI=1S/C20H15ClN2OS2/c21-15-9-13(11-22-16-5-1-3-7-18(16)25)20(24)14(10-15)12-23-17-6-2-4-8-19(17)26/h1-12,24-26H/b22-11+,23-12+
InChIKeyDIVYUGIRUFZHHB-LCHFAGMQSA-N
MW398.94 g/mol
LogP6.12
Rot. Bonds4

About 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol

4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol (PubChem CID 135603470) has the molecular formula C20H15ClN2OS2 and a molecular weight of 398.94 g/mol. Its IUPAC name is 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol
PubChem CID135603470
Molecular FormulaC20H15ClN2OS2
Molecular Weight398.94 g/mol
Exact Mass398.03
IUPAC Name4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol
SMILESOc1c(/C=N/c2ccccc2S)cc(Cl)cc1/C=N/c1ccccc1S
InChIInChI=1S/C20H15ClN2OS2/c21-15-9-13(11-22-16-5-1-3-7-18(16)25)20(24)14(10-15)12-23-17-6-2-4-8-19(17)26/h1-12,24-26H/b22-11+,23-12+
InChIKeyDIVYUGIRUFZHHB-LCHFAGMQSA-N
XLogP6.12
TPSA44.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.94
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol?
The IUPAC name of 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol (CID 135603470) is 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol?
The canonical SMILES for 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol is Oc1c(/C=N/c2ccccc2S)cc(Cl)cc1/C=N/c1ccccc1S.
What is the InChIKey of 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol?
The InChIKey is DIVYUGIRUFZHHB-LCHFAGMQSA-N. The full InChI is InChI=1S/C20H15ClN2OS2/c21-15-9-13(11-22-16-5-1-3-7-18(16)25)20(24)14(10-15)12-23-17-6-2-4-8-19(17)26/h1-12,24-26H/b22-11+,23-12+.
What are the key properties of 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol?
4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol has a molecular weight of 398.94 g/mol, XLogP of 6.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-bis[(2-sulfanylphenyl)iminomethyl]phenol is sourced from PubChem (CID 135603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).