3-(furan-2-ylmethylsulfanyl)-4-methylaniline

C12H13NOS — CID 62588700

IUPAC3-(furan-2-ylmethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)cc1SCc1ccco1
InChIInChI=1S/C12H13NOS/c1-9-4-5-10(13)7-12(9)15-8-11-3-2-6-14-11/h2-7H,8,13H2,1H3
InChIKeyGHKQQDAACZOKQY-UHFFFAOYSA-N
MW219.31 g/mol
LogP3.46
Rot. Bonds3

About 3-(furan-2-ylmethylsulfanyl)-4-methylaniline

3-(furan-2-ylmethylsulfanyl)-4-methylaniline (PubChem CID 62588700) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-(furan-2-ylmethylsulfanyl)-4-methylaniline.

Molecular Properties

Compound Name3-(furan-2-ylmethylsulfanyl)-4-methylaniline
PubChem CID62588700
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-(furan-2-ylmethylsulfanyl)-4-methylaniline
SMILESCc1ccc(N)cc1SCc1ccco1
InChIInChI=1S/C12H13NOS/c1-9-4-5-10(13)7-12(9)15-8-11-3-2-6-14-11/h2-7H,8,13H2,1H3
InChIKeyGHKQQDAACZOKQY-UHFFFAOYSA-N
XLogP3.46
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 53.46
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

4-methyl-3-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 79140875
3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-4-methylaniline
CID 79140871
3-[(3,5-dimethylphenyl)methylsulfanyl]-4-methylaniline
CID 79141939
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-methylaniline
CID 79141954
6-(furan-2-ylmethylsulfanyl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 28979199
3-(ethoxymethylsulfanyl)-4-methylaniline
CID 79140863
1-N-[2-(furan-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 61469783
5-amino-N-[2-(furan-2-yl)ethyl]-2-methylbenzenesulfonamide
CID 61128181
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methylaniline
CID 79141845
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzamide
CID 79141355

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylsulfanyl)-4-methylaniline?
The IUPAC name of 3-(furan-2-ylmethylsulfanyl)-4-methylaniline (CID 62588700) is 3-(furan-2-ylmethylsulfanyl)-4-methylaniline.
What is the SMILES notation for 3-(furan-2-ylmethylsulfanyl)-4-methylaniline?
The canonical SMILES for 3-(furan-2-ylmethylsulfanyl)-4-methylaniline is Cc1ccc(N)cc1SCc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethylsulfanyl)-4-methylaniline?
The InChIKey is GHKQQDAACZOKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-9-4-5-10(13)7-12(9)15-8-11-3-2-6-14-11/h2-7H,8,13H2,1H3.
What are the key properties of 3-(furan-2-ylmethylsulfanyl)-4-methylaniline?
3-(furan-2-ylmethylsulfanyl)-4-methylaniline has a molecular weight of 219.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylsulfanyl)-4-methylaniline is sourced from PubChem (CID 62588700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).