N-(furan-3-ylmethyl)-3-methylsulfinylaniline

C12H13NO2S — CID 115744099

IUPACN-(furan-3-ylmethyl)-3-methylsulfinylaniline
SMILESCS(=O)c1cccc(NCc2ccoc2)c1
InChIInChI=1S/C12H13NO2S/c1-16(14)12-4-2-3-11(7-12)13-8-10-5-6-15-9-10/h2-7,9,13H,8H2,1H3
InChIKeyHMIRVEKNADOHPK-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.63
Rot. Bonds4

About N-(furan-3-ylmethyl)-3-methylsulfinylaniline

N-(furan-3-ylmethyl)-3-methylsulfinylaniline (PubChem CID 115744099) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-3-methylsulfinylaniline.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-3-methylsulfinylaniline
PubChem CID115744099
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC NameN-(furan-3-ylmethyl)-3-methylsulfinylaniline
SMILESCS(=O)c1cccc(NCc2ccoc2)c1
InChIInChI=1S/C12H13NO2S/c1-16(14)12-4-2-3-11(7-12)13-8-10-5-6-15-9-10/h2-7,9,13H,8H2,1H3
InChIKeyHMIRVEKNADOHPK-UHFFFAOYSA-N
XLogP2.63
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(furan-3-ylmethyl)aniline
CID 18938795
N-(furan-3-ylmethyl)-3-propoxyaniline
CID 63204676
N-(furan-3-ylmethyl)-3,4-dimethylaniline
CID 63204332
4-fluoro-N-(furan-3-ylmethyl)-3-methylaniline
CID 63204789
N-(furan-3-ylmethyl)-3-pyrrolidin-1-ylaniline
CID 63204829
N-(furan-3-ylmethyl)-3-(2-methoxyethoxy)aniline
CID 63204186
N-[3-(furan-3-ylmethylamino)phenyl]cyclopropanecarboxamide
CID 63204289
4-chloro-N-(furan-3-ylmethyl)-3-methoxyaniline
CID 107268066
N-(furan-3-ylmethyl)-2,6-dimethylaniline
CID 115749450
4-ethyl-N-(furan-3-ylmethyl)-3-nitroaniline
CID 63204548
3-chloro-N-(furan-3-ylmethyl)-4-methylsulfanylaniline
CID 115744212
3-chloro-N-(furan-3-ylmethyl)-4-methoxyaniline
CID 63203405

Frequently Asked Questions

What is the IUPAC name of N-(furan-3-ylmethyl)-3-methylsulfinylaniline?
The IUPAC name of N-(furan-3-ylmethyl)-3-methylsulfinylaniline (CID 115744099) is N-(furan-3-ylmethyl)-3-methylsulfinylaniline.
What is the SMILES notation for N-(furan-3-ylmethyl)-3-methylsulfinylaniline?
The canonical SMILES for N-(furan-3-ylmethyl)-3-methylsulfinylaniline is CS(=O)c1cccc(NCc2ccoc2)c1.
What is the InChIKey of N-(furan-3-ylmethyl)-3-methylsulfinylaniline?
The InChIKey is HMIRVEKNADOHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-16(14)12-4-2-3-11(7-12)13-8-10-5-6-15-9-10/h2-7,9,13H,8H2,1H3.
What are the key properties of N-(furan-3-ylmethyl)-3-methylsulfinylaniline?
N-(furan-3-ylmethyl)-3-methylsulfinylaniline has a molecular weight of 235.31 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-3-methylsulfinylaniline is sourced from PubChem (CID 115744099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).