4-(3-methylphenyl)sulfanyl-2-propoxyaniline

C16H19NOS — CID 55233170

IUPAC4-(3-methylphenyl)sulfanyl-2-propoxyaniline
SMILESCCCOc1cc(Sc2cccc(C)c2)ccc1N
InChIInChI=1S/C16H19NOS/c1-3-9-18-16-11-14(7-8-15(16)17)19-13-6-4-5-12(2)10-13/h4-8,10-11H,3,9,17H2,1-2H3
InChIKeyKZUJNRBWXHKCLR-UHFFFAOYSA-N
MW273.40 g/mol
LogP4.52
Rot. Bonds5

About 4-(3-methylphenyl)sulfanyl-2-propoxyaniline

4-(3-methylphenyl)sulfanyl-2-propoxyaniline (PubChem CID 55233170) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 4-(3-methylphenyl)sulfanyl-2-propoxyaniline.

Molecular Properties

Compound Name4-(3-methylphenyl)sulfanyl-2-propoxyaniline
PubChem CID55233170
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name4-(3-methylphenyl)sulfanyl-2-propoxyaniline
SMILESCCCOc1cc(Sc2cccc(C)c2)ccc1N
InChIInChI=1S/C16H19NOS/c1-3-9-18-16-11-14(7-8-15(16)17)19-13-6-4-5-12(2)10-13/h4-8,10-11H,3,9,17H2,1-2H3
InChIKeyKZUJNRBWXHKCLR-UHFFFAOYSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 54.52
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-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-propoxyaniline
CID 63677618
4-methyl-2-propoxyaniline
CID 24698653
4-(3-chlorophenyl)sulfanyl-2-ethoxyaniline
CID 63677822
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
2-ethoxy-4-(3-methoxyphenyl)sulfanylaniline
CID 63675963
2-propoxy-4-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
CID 63676155
4-N-methyl-4-N-[(3-methylphenyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63671361
4-(1-methyltetrazol-5-yl)sulfanyl-2-propoxyaniline
CID 63678022
4-methyl-2-(2-propoxyethoxy)aniline
CID 26189548
2-ethoxy-4-naphthalen-2-ylsulfanylaniline
CID 63676558
4-(2,5-dimethylphenyl)sulfanyl-2-ethoxyaniline
CID 63676554
2-ethoxy-4-(2-methylphenyl)sulfanylaniline
CID 63677616

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)sulfanyl-2-propoxyaniline?
The IUPAC name of 4-(3-methylphenyl)sulfanyl-2-propoxyaniline (CID 55233170) is 4-(3-methylphenyl)sulfanyl-2-propoxyaniline.
What is the SMILES notation for 4-(3-methylphenyl)sulfanyl-2-propoxyaniline?
The canonical SMILES for 4-(3-methylphenyl)sulfanyl-2-propoxyaniline is CCCOc1cc(Sc2cccc(C)c2)ccc1N.
What is the InChIKey of 4-(3-methylphenyl)sulfanyl-2-propoxyaniline?
The InChIKey is KZUJNRBWXHKCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c1-3-9-18-16-11-14(7-8-15(16)17)19-13-6-4-5-12(2)10-13/h4-8,10-11H,3,9,17H2,1-2H3.
What are the key properties of 4-(3-methylphenyl)sulfanyl-2-propoxyaniline?
4-(3-methylphenyl)sulfanyl-2-propoxyaniline has a molecular weight of 273.40 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)sulfanyl-2-propoxyaniline is sourced from PubChem (CID 55233170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).