1-(hydroxysulfanylmethyl)-4-nitrobenzene

C7H7NO3S — CID 163691163

IUPAC1-(hydroxysulfanylmethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CSO)cc1
InChIInChI=1S/C7H7NO3S/c9-8(10)7-3-1-6(2-4-7)5-12-11/h1-4,11H,5H2
InChIKeyJTBMRLWSORMKKA-UHFFFAOYSA-N
MW185.20 g/mol
LogP2.30
Rot. Bonds3

About 1-(hydroxysulfanylmethyl)-4-nitrobenzene

1-(hydroxysulfanylmethyl)-4-nitrobenzene (PubChem CID 163691163) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-(hydroxysulfanylmethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(hydroxysulfanylmethyl)-4-nitrobenzene
PubChem CID163691163
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name1-(hydroxysulfanylmethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(CSO)cc1
InChIInChI=1S/C7H7NO3S/c9-8(10)7-3-1-6(2-4-7)5-12-11/h1-4,11H,5H2
InChIKeyJTBMRLWSORMKKA-UHFFFAOYSA-N
XLogP2.30
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
[4-[(4-nitrophenyl)methylsulfanylmethyl]phenyl]methanol
CID 83518630
3-[(4-nitrophenyl)methylsulfanyl]propanethioamide
CID 82182191
(4-nitrophenyl)methyl N-(4-nitroanilino)carbamodithioate
CID 15397959
dideuterio-(4-nitrophenyl)methanol
CID 10241023
potassium 2-(4-nitrophenyl)acetate
CID 15261201
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-nitro-4-[(phenyldisulfanyl)methyl]benzene
CID 14792651
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431

Frequently Asked Questions

What is the IUPAC name of 1-(hydroxysulfanylmethyl)-4-nitrobenzene?
The IUPAC name of 1-(hydroxysulfanylmethyl)-4-nitrobenzene (CID 163691163) is 1-(hydroxysulfanylmethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(hydroxysulfanylmethyl)-4-nitrobenzene?
The canonical SMILES for 1-(hydroxysulfanylmethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(CSO)cc1.
What is the InChIKey of 1-(hydroxysulfanylmethyl)-4-nitrobenzene?
The InChIKey is JTBMRLWSORMKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c9-8(10)7-3-1-6(2-4-7)5-12-11/h1-4,11H,5H2.
What are the key properties of 1-(hydroxysulfanylmethyl)-4-nitrobenzene?
1-(hydroxysulfanylmethyl)-4-nitrobenzene has a molecular weight of 185.20 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxysulfanylmethyl)-4-nitrobenzene is sourced from PubChem (CID 163691163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).