[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione

C16H14FNO6S — CID 154606107

IUPAC[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione
SMILESO=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Oc1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c17-13-1-3-14(4-2-13)24-16(25)23-9-12-5-10(7-19)11(8-20)6-15(12)18(21)22/h1-6,19-20H,7-9H2
InChIKeyROQULWNRXLCCKK-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.60
Rot. Bonds6

About [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione

[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione (PubChem CID 154606107) has the molecular formula C16H14FNO6S and a molecular weight of 367.35 g/mol. Its IUPAC name is [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione.

Molecular Properties

Compound Name[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione
PubChem CID154606107
Molecular FormulaC16H14FNO6S
Molecular Weight367.35 g/mol
Exact Mass367.05
IUPAC Name[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione
SMILESO=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Oc1ccc(F)cc1
InChIInChI=1S/C16H14FNO6S/c17-13-1-3-14(4-2-13)24-16(25)23-9-12-5-10(7-19)11(8-20)6-15(12)18(21)22/h1-6,19-20H,7-9H2
InChIKeyROQULWNRXLCCKK-UHFFFAOYSA-N
XLogP2.60
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-(4-fluorophenyl)carbamothioate
CID 154605899
(2-nitrophenyl)methoxy-phenoxymethanethione
CID 154605920
O-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methyl] N-phenylcarbamothioate
CID 154605902
(4-methylphenyl) [4,5-bis(hydroxymethyl)-2-nitrophenyl]methylsulfanylformate
CID 154605941
[5-(hydroxymethyl)-2,4-dinitrophenyl]methanol
CID 3316930
(4-fluorophenyl) 3-(2-nitrophenyl)propanoate
CID 156509085
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691
(2,4,5-trinitrophenyl)methanol
CID 53422846
(3-nitronaphthalen-2-yl)methanol
CID 4076989
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
[5-fluoro-2-(4-methoxy-3-nitrophenoxy)phenyl]methanol
CID 103201816
(4-fluoro-2-nitro-5-phenoxyphenyl)methanol
CID 59778138

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione?
The IUPAC name of [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione (CID 154606107) is [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione.
What is the SMILES notation for [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione?
The canonical SMILES for [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione is O=[N+]([O-])c1cc(CO)c(CO)cc1COC(=S)Oc1ccc(F)cc1.
What is the InChIKey of [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione?
The InChIKey is ROQULWNRXLCCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO6S/c17-13-1-3-14(4-2-13)24-16(25)23-9-12-5-10(7-19)11(8-20)6-15(12)18(21)22/h1-6,19-20H,7-9H2.
What are the key properties of [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione?
[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione has a molecular weight of 367.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxy-(4-fluorophenoxy)methanethione is sourced from PubChem (CID 154606107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).