N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline

C14H21NS — CID 60927970

IUPACN-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCC(C)CC
InChIInChI=1S/C14H21NS/c1-4-10-16-14-9-7-6-8-13(14)15-11-12(3)5-2/h4,6-9,12,15H,1,5,10-11H2,2-3H3
InChIKeyYMYICNTVVJIKAE-UHFFFAOYSA-N
MW235.40 g/mol
LogP4.42
Rot. Bonds7

About N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline

N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline (PubChem CID 60927970) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
PubChem CID60927970
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCC(C)CC
InChIInChI=1S/C14H21NS/c1-4-10-16-14-9-7-6-8-13(14)15-11-12(3)5-2/h4,6-9,12,15H,1,5,10-11H2,2-3H3
InChIKeyYMYICNTVVJIKAE-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
N-butan-2-yl-2-prop-2-enylsulfanylaniline
CID 60927744
N-(2-methylbutyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 43691329
N-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 54862461
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63448914
N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline
CID 79008915
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563
N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
CID 63449265
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409401
N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448693
ethyl N-(2-prop-2-enylsulfanylphenyl)carbamate
CID 60661108

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline (CID 60927970) is N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCC(C)CC.
What is the InChIKey of N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline?
The InChIKey is YMYICNTVVJIKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-4-10-16-14-9-7-6-8-13(14)15-11-12(3)5-2/h4,6-9,12,15H,1,5,10-11H2,2-3H3.
What are the key properties of N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline?
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline has a molecular weight of 235.40 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 60927970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).