benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol

C32H31NO4S4 — CID 174336882

IUPACbenzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
SMILESCC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S)cc1.Oc1ccc(S)cc1.Sc1ccccc1.Sc1ccccc1
InChIInChI=1S/C8H8O.C6H5NO2S.C6H6OS.2C6H6S/c1-7(9)8-5-3-2-4-6-8;8-7(9)5-1-3-6(10)4-2-5;7-5-1-3-6(8)4-2-5;2*7-6-4-2-1-3-5-6/h2-6H,1H3;1-4,10H;1-4,7-8H;2*1-5,7H
InChIKeyLZFTXIDSAFEXCM-UHFFFAOYSA-N
MW621.87 g/mol
LogP9.40
Rot. Bonds2

About benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol

benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol (PubChem CID 174336882) has the molecular formula C32H31NO4S4 and a molecular weight of 621.87 g/mol. Its IUPAC name is benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol.

Molecular Properties

Compound Namebenzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
PubChem CID174336882
Molecular FormulaC32H31NO4S4
Molecular Weight621.87 g/mol
Exact Mass621.11
IUPAC Namebenzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol
SMILESCC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S)cc1.Oc1ccc(S)cc1.Sc1ccccc1.Sc1ccccc1
InChIInChI=1S/C8H8O.C6H5NO2S.C6H6OS.2C6H6S/c1-7(9)8-5-3-2-4-6-8;8-7(9)5-1-3-6(10)4-2-5;7-5-1-3-6(8)4-2-5;2*7-6-4-2-1-3-5-6/h2-6H,1H3;1-4,10H;1-4,7-8H;2*1-5,7H
InChIKeyLZFTXIDSAFEXCM-UHFFFAOYSA-N
XLogP9.40
TPSA80.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 59.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzenethiol;1,4-dinitrobenzene
CID 174543198
4-nitrophenol;propan-2-one
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CID 172597016
benzenethiol;1-methyl-4-nitrobenzene
CID 159323045
nitromethane;1-phenylethanone
CID 91277497
4-nitrophenol
CID 88714583
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
4-nitrophenol;phosphane
CID 157153413
CID 6330464
CID 6330464
1-(4-aminophenyl)ethanone;1-(4-nitrophenyl)ethanone
CID 174531319

Frequently Asked Questions

What is the IUPAC name of benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol?
The IUPAC name of benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol (CID 174336882) is benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol.
What is the SMILES notation for benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol?
The canonical SMILES for benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol is CC(=O)c1ccccc1.O=[N+]([O-])c1ccc(S)cc1.Oc1ccc(S)cc1.Sc1ccccc1.Sc1ccccc1.
What is the InChIKey of benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol?
The InChIKey is LZFTXIDSAFEXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C6H5NO2S.C6H6OS.2C6H6S/c1-7(9)8-5-3-2-4-6-8;8-7(9)5-1-3-6(10)4-2-5;7-5-1-3-6(8)4-2-5;2*7-6-4-2-1-3-5-6/h2-6H,1H3;1-4,10H;1-4,7-8H;2*1-5,7H.
What are the key properties of benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol?
benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol has a molecular weight of 621.87 g/mol, XLogP of 9.40, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiol;4-nitrobenzenethiol;1-phenylethanone;4-sulfanylphenol is sourced from PubChem (CID 174336882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).