4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol

C19H15NO4S2 — CID 10340053

IUPAC4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol
SMILESO=[N+]([O-])c1cc(OCSc2ccccc2)c(O)cc1Sc1ccccc1
InChIInChI=1S/C19H15NO4S2/c21-17-12-19(26-15-9-5-2-6-10-15)16(20(22)23)11-18(17)24-13-25-14-7-3-1-4-8-14/h1-12,21H,13H2
InChIKeyHCMVJIDCHVSPDO-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.58
Rot. Bonds7

About 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol

4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol (PubChem CID 10340053) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol.

Molecular Properties

Compound Name4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol
PubChem CID10340053
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Name4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol
SMILESO=[N+]([O-])c1cc(OCSc2ccccc2)c(O)cc1Sc1ccccc1
InChIInChI=1S/C19H15NO4S2/c21-17-12-19(26-15-9-5-2-6-10-15)16(20(22)23)11-18(17)24-13-25-14-7-3-1-4-8-14/h1-12,21H,13H2
InChIKeyHCMVJIDCHVSPDO-UHFFFAOYSA-N
XLogP5.58
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
The IUPAC name of 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol (CID 10340053) is 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol.
What is the SMILES notation for 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
The canonical SMILES for 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol is O=[N+]([O-])c1cc(OCSc2ccccc2)c(O)cc1Sc1ccccc1.
What is the InChIKey of 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
The InChIKey is HCMVJIDCHVSPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S2/c21-17-12-19(26-15-9-5-2-6-10-15)16(20(22)23)11-18(17)24-13-25-14-7-3-1-4-8-14/h1-12,21H,13H2.
What are the key properties of 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol?
4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol has a molecular weight of 385.47 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-phenylsulfanyl-2-(phenylsulfanylmethoxy)phenol is sourced from PubChem (CID 10340053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).