N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline

C17H17NO2S — CID 60695610

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO2S/c1-2-9-21-17-6-4-3-5-14(17)18-11-13-7-8-15-16(10-13)20-12-19-15/h2-8,10,18H,1,9,11-12H2
InChIKeySTQKZECXRWVTQJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP4.31
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline

N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline (PubChem CID 60695610) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
PubChem CID60695610
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17NO2S/c1-2-9-21-17-6-4-3-5-14(17)18-11-13-7-8-15-16(10-13)20-12-19-15/h2-8,10,18H,1,9,11-12H2
InChIKeySTQKZECXRWVTQJ-UHFFFAOYSA-N
XLogP4.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63449356
2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63051218
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethylsulfanylaniline
CID 63453308
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
N-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium-2-amine
CID 4614540
N-(1,3-benzodioxol-5-ylmethyl)-1-prop-2-enylbenzimidazol-2-amine
CID 653029
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
4-methoxy-2-[(2-prop-2-enylsulfanylanilino)methyl]phenol
CID 60927118
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
N-(1,3-benzodioxol-5-ylmethyl)-N-prop-2-enylprop-2-en-1-amine
CID 15932105
1,5-dimethyl-4-[(2-prop-2-enylsulfanylanilino)methyl]pyrrole-2-carbonitrile
CID 115743491

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline (CID 60695610) is N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline?
The InChIKey is STQKZECXRWVTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-2-9-21-17-6-4-3-5-14(17)18-11-13-7-8-15-16(10-13)20-12-19-15/h2-8,10,18H,1,9,11-12H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline?
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline has a molecular weight of 299.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 60695610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).