N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine

C12H21NO3S2 — CID 113372519

IUPACN-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CSCCS(C)(=O)=O)o1
InChIInChI=1S/C12H21NO3S2/c1-3-6-13-9-11-4-5-12(16-11)10-17-7-8-18(2,14)15/h4-5,13H,3,6-10H2,1-2H3
InChIKeyMKKVWVJDIGPDDL-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.06
Rot. Bonds9

About N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine

N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 113372519) has the molecular formula C12H21NO3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
PubChem CID113372519
Molecular FormulaC12H21NO3S2
Molecular Weight291.44 g/mol
Exact Mass291.10
IUPAC NameN-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CSCCS(C)(=O)=O)o1
InChIInChI=1S/C12H21NO3S2/c1-3-6-13-9-11-4-5-12(16-11)10-17-7-8-18(2,14)15/h4-5,13H,3,6-10H2,1-2H3
InChIKeyMKKVWVJDIGPDDL-UHFFFAOYSA-N
XLogP2.06
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[5-(propylaminomethyl)furan-2-yl]methylsulfanyl]acetate
CID 116688034
N-[(5-ethylfuran-2-yl)methyl]-2-ethylsulfonylethanamine
CID 115697427
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]-N-propylpropanamide
CID 61060082
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805872
N-[[5-fluoro-2-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63806922
N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-(propylaminomethyl)furan-2-sulfonamide
CID 115988547
2-(2-bromoethylsulfanylmethyl)-5-ethylfuran
CID 165483369
1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea
CID 23452126
2-(3-methylsulfonylpropylsulfanylmethyl)furan
CID 71930272
N-[[5-(2-propan-2-yloxyethoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 55077409
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-propoxypropan-1-amine
CID 82940790
4-chloro-2-(2-methylsulfonylethylsulfanylmethyl)aniline
CID 79582439

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine (CID 113372519) is N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine is CCCNCc1ccc(CSCCS(C)(=O)=O)o1.
What is the InChIKey of N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is MKKVWVJDIGPDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S2/c1-3-6-13-9-11-4-5-12(16-11)10-17-7-8-18(2,14)15/h4-5,13H,3,6-10H2,1-2H3.
What are the key properties of N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine?
N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methylsulfonylethylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 113372519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).