2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane

C9H9NO4S — CID 142108998

IUPAC2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
SMILESO=[N+]([O-])c1cccc(SOCC2CO2)c1
InChIInChI=1S/C9H9NO4S/c11-10(12)7-2-1-3-9(4-7)15-14-6-8-5-13-8/h1-4,8H,5-6H2
InChIKeyNSFFWNCBMBMHKC-UHFFFAOYSA-N
MW227.24 g/mol
LogP2.02
Rot. Bonds5

About 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane

2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane (PubChem CID 142108998) has the molecular formula C9H9NO4S and a molecular weight of 227.24 g/mol. Its IUPAC name is 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane.

Molecular Properties

Compound Name2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
PubChem CID142108998
Molecular FormulaC9H9NO4S
Molecular Weight227.24 g/mol
Exact Mass227.03
IUPAC Name2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane
SMILESO=[N+]([O-])c1cccc(SOCC2CO2)c1
InChIInChI=1S/C9H9NO4S/c11-10(12)7-2-1-3-9(4-7)15-14-6-8-5-13-8/h1-4,8H,5-6H2
InChIKeyNSFFWNCBMBMHKC-UHFFFAOYSA-N
XLogP2.02
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methane;[(2S)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate;[(2R)-oxiran-2-yl]methyl 3-nitrobenzenesulfonate
CID 158341331
1-nitro-3-propoxysulfanylbenzene
CID 143236959
nitrobenzene;2-(oxiran-2-ylmethoxymethyl)oxirane
CID 88773027
oxiran-2-ylmethyl 3-nitrobenzenesulfinate
CID 142598067
2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
oxiran-2-ylmethyl 4-methylbenzenesulfonate;oxiran-2-ylmethyl 3-nitrobenzenesulfonate
CID 157383449
5-nitro-2-[[(2R)-oxiran-2-yl]methoxy]phenol
CID 124583761
[(2R)-oxiran-2-yl]methyl 2-methyl-4-nitrobenzenesulfonate
CID 174444574
2-[(2-methoxy-5-nitrophenoxy)methyl]oxirane
CID 16784964
4-nitro-2-(oxiran-2-ylmethoxy)benzaldehyde
CID 22135516
[(2R,4R)-4-(3-nitrophenyl)oxolan-2-yl]methanamine
CID 125455119
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane?
The IUPAC name of 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane (CID 142108998) is 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane.
What is the SMILES notation for 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane?
The canonical SMILES for 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane is O=[N+]([O-])c1cccc(SOCC2CO2)c1.
What is the InChIKey of 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane?
The InChIKey is NSFFWNCBMBMHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4S/c11-10(12)7-2-1-3-9(4-7)15-14-6-8-5-13-8/h1-4,8H,5-6H2.
What are the key properties of 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane?
2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane has a molecular weight of 227.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitrophenyl)sulfanyloxymethyl]oxirane is sourced from PubChem (CID 142108998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).