3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol

C13H12N2O3S — CID 107352827

IUPAC3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
SMILESNc1c(CSc2cccc(O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S/c14-13-9(3-1-6-12(13)15(17)18)8-19-11-5-2-4-10(16)7-11/h1-7,16H,8,14H2
InChIKeyJGYVOJDAHGWTAQ-UHFFFAOYSA-N
MW276.32 g/mol
LogP3.17
Rot. Bonds4

About 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol

3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol (PubChem CID 107352827) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol.

Molecular Properties

Compound Name3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
PubChem CID107352827
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
SMILESNc1c(CSc2cccc(O)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O3S/c14-13-9(3-1-6-12(13)15(17)18)8-19-11-5-2-4-10(16)7-11/h1-7,16H,8,14H2
InChIKeyJGYVOJDAHGWTAQ-UHFFFAOYSA-N
XLogP3.17
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-nitrophenyl)ethylsulfanyl]phenol
CID 104590863
2-(3-hydroxyphenyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 104590183
2-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanylmethyl]-6-nitroaniline
CID 107352812
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
CID 107352802
2-(furan-2-ylmethylsulfanylmethyl)-6-nitroaniline
CID 107352612
2-nitro-6-(7H-purin-6-ylsulfanylmethyl)aniline
CID 107352701
2-nitro-6-(2,2,2-trifluoroethyl)aniline
CID 121415761
3-[[2-(dimethylamino)phenyl]methylsulfanyl]phenol
CID 146132640
2-nitro-6-[(3-nitrophenoxy)methyl]aniline
CID 107352074
2-[(3,5-difluorophenoxy)methyl]-6-nitroaniline
CID 107352365
2-[(3,5-dichlorophenoxy)methyl]-6-nitroaniline
CID 107352316
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol?
The IUPAC name of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol (CID 107352827) is 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol.
What is the SMILES notation for 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol?
The canonical SMILES for 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol is Nc1c(CSc2cccc(O)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol?
The InChIKey is JGYVOJDAHGWTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c14-13-9(3-1-6-12(13)15(17)18)8-19-11-5-2-4-10(16)7-11/h1-7,16H,8,14H2.
What are the key properties of 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol?
3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol has a molecular weight of 276.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol is sourced from PubChem (CID 107352827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).