4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride

C16H18ClNOS — CID 12943029

IUPAC4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride
SMILESC=CCc1cc(SC)ccc1Oc1ccc(N)cc1.Cl
InChIInChI=1S/C16H17NOS.ClH/c1-3-4-12-11-15(19-2)9-10-16(12)18-14-7-5-13(17)6-8-14;/h3,5-11H,1,4,17H2,2H3;1H
InChIKeyMVFOPAAQXSHCAS-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.93
Rot. Bonds5

About 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride

4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride (PubChem CID 12943029) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride.

Molecular Properties

Compound Name4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride
PubChem CID12943029
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC Name4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride
SMILESC=CCc1cc(SC)ccc1Oc1ccc(N)cc1.Cl
InChIInChI=1S/C16H17NOS.ClH/c1-3-4-12-11-15(19-2)9-10-16(12)18-14-7-5-13(17)6-8-14;/h3,5-11H,1,4,17H2,2H3;1H
InChIKeyMVFOPAAQXSHCAS-UHFFFAOYSA-N
XLogP4.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(o-Tolyloxy)aniline
CID 92505
N-(4-ethoxyphenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 893786
N-(3-((dimethylamino)methyl)-4-(4-(methylthio)phenoxy)phenyl)methanesulfonamide
CID 44579444
4-methoxy-3-methyl-N-(2-methylsulfanylphenyl)benzenesulfonamide
CID 956499
m-Toluidine, 4-(octyloxy)-alpha-(propylthio)-, hydrochloride
CID 201331
m-Toluidine, 4-(octyloxy)-alpha-(phenylthio)-, methanesulfonate
CID 201334
m-Toluidine, alpha-(methylsulfinyl)-4-(octyloxy)-
CID 201336
m-Toluidine, 4-(octyloxy)-alpha-(p-tolylsulfonyl)-
CID 201348
3-(Ethylsulfanylmethyl)-4-octoxyaniline
CID 201330
3-(Methylsulfanylmethyl)-4-octoxyaniline
CID 201500
4-(4-Methylsulfanyl-2-prop-2-enylphenoxy)aniline
CID 12943028
3-Methyl-4-(4-((trifluoromethyl)thio)phenoxy)aniline
CID 13535445

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride?
The IUPAC name of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride (CID 12943029) is 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride.
What is the SMILES notation for 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride?
The canonical SMILES for 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride is C=CCc1cc(SC)ccc1Oc1ccc(N)cc1.Cl.
What is the InChIKey of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride?
The InChIKey is MVFOPAAQXSHCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS.ClH/c1-3-4-12-11-15(19-2)9-10-16(12)18-14-7-5-13(17)6-8-14;/h3,5-11H,1,4,17H2,2H3;1H.
What are the key properties of 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride?
4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride has a molecular weight of 307.85 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanyl-2-prop-2-enylphenoxy)aniline;hydrochloride is sourced from PubChem (CID 12943029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).