2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine

C9H14N2O3S — CID 66221884

IUPAC2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine
SMILESCC(C)(N)CSCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H14N2O3S/c1-9(2,10)6-15-5-7-3-4-8(14-7)11(12)13/h3-4H,5-6,10H2,1-2H3
InChIKeyMWWKXOQUTKPCFB-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.16
Rot. Bonds5

About 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine

2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine (PubChem CID 66221884) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine
PubChem CID66221884
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine
SMILESCC(C)(N)CSCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C9H14N2O3S/c1-9(2,10)6-15-5-7-3-4-8(14-7)11(12)13/h3-4H,5-6,10H2,1-2H3
InChIKeyMWWKXOQUTKPCFB-UHFFFAOYSA-N
XLogP2.16
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
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'}

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Related Compounds

(5-nitrofuran-2-yl)methanamine
CID 13211642
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
methyl 3-[(5-nitrofuran-2-yl)methylsulfanyl]propanimidate
CID 121316646
O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
(5-nitrofuran-2-yl)methylhydrazine;dihydrochloride
CID 132585338
2-[1-[(5-nitrofuran-2-yl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65443702
1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 112647219
trimethyl-[(5-nitrofuran-2-yl)methyl]azanium;hydrobromide
CID 126957165
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
1-ethyl-4-[(5-nitrofuran-2-yl)methyl]piperazine-1,4-diium
CID 6940236
2-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 826563
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine (CID 66221884) is 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine is CC(C)(N)CSCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine?
The InChIKey is MWWKXOQUTKPCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-9(2,10)6-15-5-7-3-4-8(14-7)11(12)13/h3-4H,5-6,10H2,1-2H3.
What are the key properties of 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine?
2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine has a molecular weight of 230.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-nitrofuran-2-yl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 66221884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).