(2-nitrophenyl)methoxy-phenoxymethanethione

C14H11NO4S — CID 154605920

IUPAC(2-nitrophenyl)methoxy-phenoxymethanethione
SMILESO=[N+]([O-])c1ccccc1COC(=S)Oc1ccccc1
InChIInChI=1S/C14H11NO4S/c16-15(17)13-9-5-4-6-11(13)10-18-14(20)19-12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyROBUJNXDVYGXRQ-UHFFFAOYSA-N
MW289.31 g/mol
LogP3.48
Rot. Bonds4

About (2-nitrophenyl)methoxy-phenoxymethanethione

(2-nitrophenyl)methoxy-phenoxymethanethione (PubChem CID 154605920) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is (2-nitrophenyl)methoxy-phenoxymethanethione.

Molecular Properties

Compound Name(2-nitrophenyl)methoxy-phenoxymethanethione
PubChem CID154605920
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name(2-nitrophenyl)methoxy-phenoxymethanethione
SMILESO=[N+]([O-])c1ccccc1COC(=S)Oc1ccccc1
InChIInChI=1S/C14H11NO4S/c16-15(17)13-9-5-4-6-11(13)10-18-14(20)19-12-7-2-1-3-8-12/h1-9H,10H2
InChIKeyROBUJNXDVYGXRQ-UHFFFAOYSA-N
XLogP3.48
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 53.48
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
(2-nitrophenyl)methyl carbamate
CID 21490181
[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione
CID 154606107
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(2-nitrophenyl)methyl 2,2-dihydroxyacetate
CID 70483540
(2-nitrophenyl)methyl deuteriophosphanylformate
CID 59423019
(2-nitrophenyl)methanol
CID 11923
(2-nitrophenyl)methoxymethanamine
CID 175012109
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2-nitrophenyl)methyl dihydrogen phosphate
CID 54116745
[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
CID 154606053

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methoxy-phenoxymethanethione?
The IUPAC name of (2-nitrophenyl)methoxy-phenoxymethanethione (CID 154605920) is (2-nitrophenyl)methoxy-phenoxymethanethione.
What is the SMILES notation for (2-nitrophenyl)methoxy-phenoxymethanethione?
The canonical SMILES for (2-nitrophenyl)methoxy-phenoxymethanethione is O=[N+]([O-])c1ccccc1COC(=S)Oc1ccccc1.
What is the InChIKey of (2-nitrophenyl)methoxy-phenoxymethanethione?
The InChIKey is ROBUJNXDVYGXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-15(17)13-9-5-4-6-11(13)10-18-14(20)19-12-7-2-1-3-8-12/h1-9H,10H2.
What are the key properties of (2-nitrophenyl)methoxy-phenoxymethanethione?
(2-nitrophenyl)methoxy-phenoxymethanethione has a molecular weight of 289.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methoxy-phenoxymethanethione is sourced from PubChem (CID 154605920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).