3-[2-(2-nitrophenyl)ethylsulfanyl]phenol

C14H13NO3S — CID 104590863

IUPAC3-[2-(2-nitrophenyl)ethylsulfanyl]phenol
SMILESO=[N+]([O-])c1ccccc1CCSc1cccc(O)c1
InChIInChI=1S/C14H13NO3S/c16-12-5-3-6-13(10-12)19-9-8-11-4-1-2-7-14(11)15(17)18/h1-7,10,16H,8-9H2
InChIKeyDPHSCNVXJFTPIJ-UHFFFAOYSA-N
MW275.33 g/mol
LogP3.64
Rot. Bonds5

About 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol

3-[2-(2-nitrophenyl)ethylsulfanyl]phenol (PubChem CID 104590863) has the molecular formula C14H13NO3S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol.

Molecular Properties

Compound Name3-[2-(2-nitrophenyl)ethylsulfanyl]phenol
PubChem CID104590863
Molecular FormulaC14H13NO3S
Molecular Weight275.33 g/mol
Exact Mass275.06
IUPAC Name3-[2-(2-nitrophenyl)ethylsulfanyl]phenol
SMILESO=[N+]([O-])c1ccccc1CCSc1cccc(O)c1
InChIInChI=1S/C14H13NO3S/c16-12-5-3-6-13(10-12)19-9-8-11-4-1-2-7-14(11)15(17)18/h1-7,10,16H,8-9H2
InChIKeyDPHSCNVXJFTPIJ-UHFFFAOYSA-N
XLogP3.64
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 53.64
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

3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
CID 107352827
2-(3-hydroxyphenyl)sulfanyl-N-(2-nitrophenyl)acetamide
CID 104590183
3-(2-phenylsulfanylethylsulfanyl)phenol
CID 104590604
3-[1-[(2-nitrophenyl)methylamino]ethyl]phenol
CID 43748437
5-[2-(2-nitrophenyl)ethylsulfanyl]furan-2-carboxylic acid
CID 63942958
(2-nitrophenyl)methanol
CID 11923
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
2-[2-(2-nitrophenyl)ethylsulfanyl]pyridine-3-carboxylic acid
CID 63062958
4-(4-hydroxyphenyl)sulfanyl-N-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 66679326
[3-methyl-2-[2-(2-nitrophenyl)ethylsulfanyl]imidazol-4-yl]methanol
CID 66150464
methanol;(2-nitrophenyl)methanol
CID 70046885
3-[(3-nitro-4-pyridinyl)sulfanyl]phenol
CID 104590958

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol?
The IUPAC name of 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol (CID 104590863) is 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol.
What is the SMILES notation for 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol?
The canonical SMILES for 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol is O=[N+]([O-])c1ccccc1CCSc1cccc(O)c1.
What is the InChIKey of 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol?
The InChIKey is DPHSCNVXJFTPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S/c16-12-5-3-6-13(10-12)19-9-8-11-4-1-2-7-14(11)15(17)18/h1-7,10,16H,8-9H2.
What are the key properties of 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol?
3-[2-(2-nitrophenyl)ethylsulfanyl]phenol has a molecular weight of 275.33 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-nitrophenyl)ethylsulfanyl]phenol is sourced from PubChem (CID 104590863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).