3-methoxy-5-(3-methylbutylsulfanyl)aniline

C12H19NOS — CID 107748207

IUPAC3-methoxy-5-(3-methylbutylsulfanyl)aniline
SMILESCOc1cc(N)cc(SCCC(C)C)c1
InChIInChI=1S/C12H19NOS/c1-9(2)4-5-15-12-7-10(13)6-11(8-12)14-3/h6-9H,4-5,13H2,1-3H3
InChIKeyVKHDOIYTPFGICO-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.42
Rot. Bonds5

About 3-methoxy-5-(3-methylbutylsulfanyl)aniline

3-methoxy-5-(3-methylbutylsulfanyl)aniline (PubChem CID 107748207) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-methoxy-5-(3-methylbutylsulfanyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(3-methylbutylsulfanyl)aniline
PubChem CID107748207
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-methoxy-5-(3-methylbutylsulfanyl)aniline
SMILESCOc1cc(N)cc(SCCC(C)C)c1
InChIInChI=1S/C12H19NOS/c1-9(2)4-5-15-12-7-10(13)6-11(8-12)14-3/h6-9H,4-5,13H2,1-3H3
InChIKeyVKHDOIYTPFGICO-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(3-methylbutylsulfanyl)aniline?
The IUPAC name of 3-methoxy-5-(3-methylbutylsulfanyl)aniline (CID 107748207) is 3-methoxy-5-(3-methylbutylsulfanyl)aniline.
What is the SMILES notation for 3-methoxy-5-(3-methylbutylsulfanyl)aniline?
The canonical SMILES for 3-methoxy-5-(3-methylbutylsulfanyl)aniline is COc1cc(N)cc(SCCC(C)C)c1.
What is the InChIKey of 3-methoxy-5-(3-methylbutylsulfanyl)aniline?
The InChIKey is VKHDOIYTPFGICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(2)4-5-15-12-7-10(13)6-11(8-12)14-3/h6-9H,4-5,13H2,1-3H3.
What are the key properties of 3-methoxy-5-(3-methylbutylsulfanyl)aniline?
3-methoxy-5-(3-methylbutylsulfanyl)aniline has a molecular weight of 225.36 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(3-methylbutylsulfanyl)aniline is sourced from PubChem (CID 107748207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).