(4-sulfanylphenyl) nitrate

C6H5NO3S — CID 126638144

IUPAC(4-sulfanylphenyl) nitrate
SMILESO=[N+]([O-])Oc1ccc(S)cc1
InChIInChI=1S/C6H5NO3S/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H
InChIKeyXDUYKGSFQQJDDR-UHFFFAOYSA-N
MW171.18 g/mol
LogP1.55
Rot. Bonds2

About (4-sulfanylphenyl) nitrate

(4-sulfanylphenyl) nitrate (PubChem CID 126638144) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is (4-sulfanylphenyl) nitrate.

Molecular Properties

Compound Name(4-sulfanylphenyl) nitrate
PubChem CID126638144
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name(4-sulfanylphenyl) nitrate
SMILESO=[N+]([O-])Oc1ccc(S)cc1
InChIInChI=1S/C6H5NO3S/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H
InChIKeyXDUYKGSFQQJDDR-UHFFFAOYSA-N
XLogP1.55
TPSA52.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 51.55
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl nitrate;hydrate
CID 175136027
(2-methyl-4-pyridinyl) nitrate
CID 91620911
CID 174322695
CID 174322695
(4-nitrophenyl)-(4-sulfanylphenyl)methanone
CID 14374022
[4-[(Z)-3-phenylprop-2-enyl]phenyl] nitrate
CID 69019265
[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-2-oxopropyl]phenyl] nitrate
CID 91597718
2-nitro-5-sulfanylphenol
CID 57204619
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
guanidine;pyridin-3-yl nitrate
CID 173434009
[4-[3-(4-hydroxy-2,6-dinitrooxyphenyl)-3-oxopropyl]phenyl] nitrate
CID 87858244
benzenethiol;1,4-dinitrobenzene
CID 174543198
2-(2-nitrooxyethoxy)ethyl 4-sulfanylbenzoate
CID 143690793

Frequently Asked Questions

What is the IUPAC name of (4-sulfanylphenyl) nitrate?
The IUPAC name of (4-sulfanylphenyl) nitrate (CID 126638144) is (4-sulfanylphenyl) nitrate.
What is the SMILES notation for (4-sulfanylphenyl) nitrate?
The canonical SMILES for (4-sulfanylphenyl) nitrate is O=[N+]([O-])Oc1ccc(S)cc1.
What is the InChIKey of (4-sulfanylphenyl) nitrate?
The InChIKey is XDUYKGSFQQJDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H.
What are the key properties of (4-sulfanylphenyl) nitrate?
(4-sulfanylphenyl) nitrate has a molecular weight of 171.18 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfanylphenyl) nitrate is sourced from PubChem (CID 126638144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).