4-methoxy-2-(oxan-4-ylsulfanyl)aniline

C12H17NO2S — CID 79518481

IUPAC4-methoxy-2-(oxan-4-ylsulfanyl)aniline
SMILESCOc1ccc(N)c(SC2CCOCC2)c1
InChIInChI=1S/C12H17NO2S/c1-14-9-2-3-11(13)12(8-9)16-10-4-6-15-7-5-10/h2-3,8,10H,4-7,13H2,1H3
InChIKeyBHHCKOPGVWTMKC-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.55
Rot. Bonds3

About 4-methoxy-2-(oxan-4-ylsulfanyl)aniline

4-methoxy-2-(oxan-4-ylsulfanyl)aniline (PubChem CID 79518481) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-methoxy-2-(oxan-4-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-(oxan-4-ylsulfanyl)aniline
PubChem CID79518481
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-methoxy-2-(oxan-4-ylsulfanyl)aniline
SMILESCOc1ccc(N)c(SC2CCOCC2)c1
InChIInChI=1S/C12H17NO2S/c1-14-9-2-3-11(13)12(8-9)16-10-4-6-15-7-5-10/h2-3,8,10H,4-7,13H2,1H3
InChIKeyBHHCKOPGVWTMKC-UHFFFAOYSA-N
XLogP2.55
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.55
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

2-cyclopentylsulfanyl-4-methoxyaniline
CID 79518058
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methoxyaniline
CID 79902891
3-(2-amino-5-methoxyphenyl)sulfanyloxolan-2-one
CID 79518893
2-cyclohexylsulfanyl-4-ethoxyaniline
CID 79526853
2-(cyclobutylmethylsulfanyl)-4-methoxyaniline
CID 79518188
3-(2-amino-5-methoxyphenyl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 79518822
4-methoxy-2-(oxan-4-ylmethylsulfinyl)aniline
CID 81207462
5-methylsulfonyl-2-(oxan-4-ylsulfanyl)aniline
CID 55140525
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4-methoxyaniline
CID 115478329
4-(2,5-dimethoxyphenyl)sulfanylcyclohexan-1-one
CID 117034504
(2-amino-4-methoxyphenyl)-(oxolan-3-yl)methanol
CID 105480449
2-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)-4-methoxyaniline
CID 104768655

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(oxan-4-ylsulfanyl)aniline?
The IUPAC name of 4-methoxy-2-(oxan-4-ylsulfanyl)aniline (CID 79518481) is 4-methoxy-2-(oxan-4-ylsulfanyl)aniline.
What is the SMILES notation for 4-methoxy-2-(oxan-4-ylsulfanyl)aniline?
The canonical SMILES for 4-methoxy-2-(oxan-4-ylsulfanyl)aniline is COc1ccc(N)c(SC2CCOCC2)c1.
What is the InChIKey of 4-methoxy-2-(oxan-4-ylsulfanyl)aniline?
The InChIKey is BHHCKOPGVWTMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-14-9-2-3-11(13)12(8-9)16-10-4-6-15-7-5-10/h2-3,8,10H,4-7,13H2,1H3.
What are the key properties of 4-methoxy-2-(oxan-4-ylsulfanyl)aniline?
4-methoxy-2-(oxan-4-ylsulfanyl)aniline has a molecular weight of 239.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(oxan-4-ylsulfanyl)aniline is sourced from PubChem (CID 79518481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).