4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol

C13H10ClNO3S — CID 55035943

IUPAC4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1CSc1ccc(O)cc1
InChIInChI=1S/C13H10ClNO3S/c14-10-2-1-9(13(7-10)15(17)18)8-19-12-5-3-11(16)4-6-12/h1-7,16H,8H2
InChIKeyJUJHUVHVFRMTDB-UHFFFAOYSA-N
MW295.75 g/mol
LogP4.25
Rot. Bonds4

About 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol

4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol (PubChem CID 55035943) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
PubChem CID55035943
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
SMILESO=[N+]([O-])c1cc(Cl)ccc1CSc1ccc(O)cc1
InChIInChI=1S/C13H10ClNO3S/c14-10-2-1-9(13(7-10)15(17)18)8-19-12-5-3-11(16)4-6-12/h1-7,16H,8H2
InChIKeyJUJHUVHVFRMTDB-UHFFFAOYSA-N
XLogP4.25
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 54.25
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'}

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Related Compounds

2-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 62102597
[3-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenyl]methanol
CID 66347983
4-chloro-2-[(4-chloro-2-nitrophenyl)methylsulfanyl]aniline
CID 79528493
(2S)-2-amino-3-[(4-chloro-2-nitrophenyl)methylsulfanyl]propanoic acid
CID 94352815
4-[(5-chloro-2-methoxyphenyl)methylsulfanyl]phenol
CID 60864407
bis[(4-chloro-2-nitrophenyl)methyl] butanedioate
CID 91725719
2-[(5-chloro-2-nitrophenyl)methylsulfanyl]phenol
CID 79494947
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-5-chloroaniline
CID 114381678
2-[(4-bromo-2-nitrophenyl)methylsulfanyl]-4-chloroaniline
CID 114381720
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
4-(4-chlorophenyl)sulfanyl-1-ethyl-2-nitrobenzene
CID 91877070
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol?
The IUPAC name of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol (CID 55035943) is 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol?
The canonical SMILES for 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol is O=[N+]([O-])c1cc(Cl)ccc1CSc1ccc(O)cc1.
What is the InChIKey of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol?
The InChIKey is JUJHUVHVFRMTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c14-10-2-1-9(13(7-10)15(17)18)8-19-12-5-3-11(16)4-6-12/h1-7,16H,8H2.
What are the key properties of 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol?
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol has a molecular weight of 295.75 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenyl)methylsulfanyl]phenol is sourced from PubChem (CID 55035943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).