methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate

C9H12N2O4S — CID 121316646

IUPACmethyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1ccc([N+](=O)[O-])o1)OC
InChIInChI=1S/C9H12N2O4S/c1-14-8(10)4-5-16-6-7-2-3-9(15-7)11(12)13/h2-3,10H,4-6H2,1H3/b10-8-
InChIKeyRAOQDTRMGOGCNN-NTMALXAHSA-N
MW244.27 g/mol
LogP2.43
Rot. Bonds6

About methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate

methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate (PubChem CID 121316646) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate.

Molecular Properties

Compound Namemethyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate
PubChem CID121316646
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namemethyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate
SMILES[H]/N=C(/CCSCc1ccc([N+](=O)[O-])o1)OC
InChIInChI=1S/C9H12N2O4S/c1-14-8(10)4-5-16-6-7-2-3-9(15-7)11(12)13/h2-3,10H,4-6H2,1H3/b10-8-
InChIKeyRAOQDTRMGOGCNN-NTMALXAHSA-N
XLogP2.43
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine
CID 66221884
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443702
trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
CID 126957165
methyl 3-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]propanoate
CID 113372530
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
(5-nitrofuran-2-yl)methanamine
CID 13211642
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
4-methoxy-2-[(5-nitrofuran-2-yl)methylamino]butan-1-ol
CID 114210444
2-methyl-3-methylsulfanyl-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 63981267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate?
The IUPAC name of methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate (CID 121316646) is methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate.
What is the SMILES notation for methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate?
The canonical SMILES for methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate is [H]/N=C(/CCSCc1ccc([N+](=O)[O-])o1)OC.
What is the InChIKey of methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate?
The InChIKey is RAOQDTRMGOGCNN-NTMALXAHSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-14-8(10)4-5-16-6-7-2-3-9(15-7)11(12)13/h2-3,10H,4-6H2,1H3/b10-8-.
What are the key properties of methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate?
methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate has a molecular weight of 244.27 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate is sourced from PubChem (CID 121316646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).