N-butan-2-yl-2-prop-2-enylsulfanylaniline

C13H19NS — CID 60927744

IUPACN-butan-2-yl-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)CC
InChIInChI=1S/C13H19NS/c1-4-10-15-13-9-7-6-8-12(13)14-11(3)5-2/h4,6-9,11,14H,1,5,10H2,2-3H3
InChIKeyBODLBVUBWBYUIB-UHFFFAOYSA-N
MW221.37 g/mol
LogP4.18
Rot. Bonds6

About N-butan-2-yl-2-prop-2-enylsulfanylaniline

N-butan-2-yl-2-prop-2-enylsulfanylaniline (PubChem CID 60927744) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-butan-2-yl-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-butan-2-yl-2-prop-2-enylsulfanylaniline
PubChem CID60927744
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-butan-2-yl-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NC(C)CC
InChIInChI=1S/C13H19NS/c1-4-10-15-13-9-7-6-8-12(13)14-11(3)5-2/h4,6-9,11,14H,1,5,10H2,2-3H3
InChIKeyBODLBVUBWBYUIB-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 54.18
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-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
N-(1-phenylbutan-2-yl)-2-prop-2-enylsulfanylaniline
CID 79008915
N-[1-(furan-2-yl)propan-2-yl]-2-prop-2-enylsulfanylaniline
CID 63086016
N-[1-(4-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448738
N-[1-(4-fluorophenyl)propyl]-2-prop-2-enylsulfanylaniline
CID 63449265
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
N-[1-(2-methylphenyl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63448693
2-prop-2-enylsulfanyl-N-(1-pyridin-4-ylethyl)aniline
CID 54862461
N-(1-cyclopentylethyl)-2-prop-2-enylsulfanylaniline
CID 55191581
N-[1-(3-methylthiophen-2-yl)ethyl]-2-prop-2-enylsulfanylaniline
CID 63993459
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563
2-prop-2-enylsulfanyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64992944

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-butan-2-yl-2-prop-2-enylsulfanylaniline (CID 60927744) is N-butan-2-yl-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-butan-2-yl-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-butan-2-yl-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NC(C)CC.
What is the InChIKey of N-butan-2-yl-2-prop-2-enylsulfanylaniline?
The InChIKey is BODLBVUBWBYUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-4-10-15-13-9-7-6-8-12(13)14-11(3)5-2/h4,6-9,11,14H,1,5,10H2,2-3H3.
What are the key properties of N-butan-2-yl-2-prop-2-enylsulfanylaniline?
N-butan-2-yl-2-prop-2-enylsulfanylaniline has a molecular weight of 221.37 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 60927744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).