3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline

C13H19NO2S — CID 79830443

IUPAC3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCCC1CCCO1
InChIInChI=1S/C13H19NO2S/c1-15-12-9-10(14)4-5-13(12)17-8-6-11-3-2-7-16-11/h4-5,9,11H,2-3,6-8,14H2,1H3
InChIKeyURPBZGDMRQPQGW-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.94
Rot. Bonds5

About 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline

3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline (PubChem CID 79830443) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
PubChem CID79830443
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
SMILESCOc1cc(N)ccc1SCCC1CCCO1
InChIInChI=1S/C13H19NO2S/c1-15-12-9-10(14)4-5-13(12)17-8-6-11-3-2-7-16-11/h4-5,9,11H,2-3,6-8,14H2,1H3
InChIKeyURPBZGDMRQPQGW-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65160977
3-chloro-4-[3-(oxolan-2-yl)propylsulfanyl]aniline
CID 65161030
5-bromo-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 65161086
N-(4-amino-2-methoxyphenyl)-3-(oxolan-2-yl)propanamide
CID 65152231
3-methoxy-4-(2-methoxyethylsulfanyl)aniline
CID 79822502
4-(2-fluoroethylsulfanyl)-3-methoxyaniline
CID 80694260
4-chloro-2-[2-(oxolan-2-yl)ethylsulfanyl]aniline
CID 79528225
4-methoxy-3-(oxan-2-ylmethoxy)aniline
CID 43591699
3-methoxy-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820443
4-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-3-methoxyaniline
CID 107208296
2-[2-(oxolan-2-yl)ethylsulfanyl]-1,3-benzothiazol-6-amine
CID 65166408
1-(3,4-dimethoxyphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167177

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The IUPAC name of 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline (CID 79830443) is 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline.
What is the SMILES notation for 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The canonical SMILES for 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline is COc1cc(N)ccc1SCCC1CCCO1.
What is the InChIKey of 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
The InChIKey is URPBZGDMRQPQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-15-12-9-10(14)4-5-13(12)17-8-6-11-3-2-7-16-11/h4-5,9,11H,2-3,6-8,14H2,1H3.
What are the key properties of 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline?
3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline has a molecular weight of 253.37 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(oxolan-2-yl)ethylsulfanyl]aniline is sourced from PubChem (CID 79830443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).