2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline

C13H15NOS — CID 79147491

IUPAC2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2cccc(C)c2N)o1
InChIInChI=1S/C13H15NOS/c1-9-4-3-5-12(13(9)14)16-8-11-7-6-10(2)15-11/h3-7H,8,14H2,1-2H3
InChIKeyBDXYRGMTDPWGJL-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.77
Rot. Bonds3

About 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline

2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline (PubChem CID 79147491) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline
PubChem CID79147491
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline
SMILESCc1ccc(CSc2cccc(C)c2N)o1
InChIInChI=1S/C13H15NOS/c1-9-4-3-5-12(13(9)14)16-8-11-7-6-10(2)15-11/h3-7H,8,14H2,1-2H3
InChIKeyBDXYRGMTDPWGJL-UHFFFAOYSA-N
XLogP3.77
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79140875
2-methyl-6-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 79146896
2-[(3,4-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79146565
2-methyl-6-[2-(methylamino)ethylsulfanyl]aniline
CID 79147212
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylaniline
CID 79146462
2-methyl-6-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79146919
2-[(2,5-dichlorophenyl)methylsulfanyl]-6-methylaniline
CID 79147096
2-methyl-6-(pyridin-2-ylmethylsulfanyl)aniline
CID 79146225
2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-6-methylaniline
CID 79147101
2-[(4-chloro-6-methylpyrimidin-2-yl)methylsulfanyl]-6-methylaniline
CID 80663090
2-methyl-6-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79147482

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The IUPAC name of 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline (CID 79147491) is 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline is Cc1ccc(CSc2cccc(C)c2N)o1.
What is the InChIKey of 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
The InChIKey is BDXYRGMTDPWGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-9-4-3-5-12(13(9)14)16-8-11-7-6-10(2)15-11/h3-7H,8,14H2,1-2H3.
What are the key properties of 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline?
2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline has a molecular weight of 233.34 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methylfuran-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79147491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).