ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid

C9H12NO3PS — CID 156816975

IUPACethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid
SMILESCCP(O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO3PS/c1-2-14(13)7-15-9-5-3-8(4-6-9)10(11)12/h3-6,13H,2,7H2,1H3
InChIKeyFUNHEQJTDQZMOP-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.05
Rot. Bonds5

About ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid

ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid (PubChem CID 156816975) has the molecular formula C9H12NO3PS and a molecular weight of 245.24 g/mol. Its IUPAC name is ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid.

Molecular Properties

Compound Nameethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid
PubChem CID156816975
Molecular FormulaC9H12NO3PS
Molecular Weight245.24 g/mol
Exact Mass245.03
IUPAC Nameethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid
SMILESCCP(O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H12NO3PS/c1-2-14(13)7-15-9-5-3-8(4-6-9)10(11)12/h3-6,13H,2,7H2,1H3
InChIKeyFUNHEQJTDQZMOP-UHFFFAOYSA-N
XLogP3.05
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.05
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-butylsulfanyl-4-nitrobenzene
CID 12617397
2-(4-nitrophenyl)sulfanylacetate
CID 6949291
2-(4-nitrophenyl)sulfanylethane-1,1-diol
CID 71154077
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
1-methyl-4-[(4-nitrophenyl)methylsulfanyl]benzene
CID 4247940
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-(diethoxyphosphorylmethylsulfanyl)-4-nitrobenzene
CID 156816877
(4-nitrophenyl) thiohypochlorite;propane
CID 144684047
N-[4-[[2-(4-nitrophenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 55788390
1-[[methoxy(methyl)phosphoryl]methylsulfanyl]-4-nitrobenzene;methyl-[(4-nitrophenyl)sulfanylmethyl]phosphinic acid
CID 159973391
1,3-dimethyl-5-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 69420545

Frequently Asked Questions

What is the IUPAC name of ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid?
The IUPAC name of ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid (CID 156816975) is ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid.
What is the SMILES notation for ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid?
The canonical SMILES for ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid is CCP(O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid?
The InChIKey is FUNHEQJTDQZMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO3PS/c1-2-14(13)7-15-9-5-3-8(4-6-9)10(11)12/h3-6,13H,2,7H2,1H3.
What are the key properties of ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid?
ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid has a molecular weight of 245.24 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(4-nitrophenyl)sulfanylmethyl]phosphinous acid is sourced from PubChem (CID 156816975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).