2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine

C11H23NS — CID 103068170

IUPAC2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSC(C)(C)C
InChIInChI=1S/C11H23NS/c1-9(2)12-7-10(3)8-13-11(4,5)6/h9,12H,3,7-8H2,1-2,4-6H3
InChIKeySZIQRSZKXXAPIZ-UHFFFAOYSA-N
MW201.38 g/mol
LogP3.07
Rot. Bonds5

About 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine

2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine (PubChem CID 103068170) has the molecular formula C11H23NS and a molecular weight of 201.38 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
PubChem CID103068170
Molecular FormulaC11H23NS
Molecular Weight201.38 g/mol
Exact Mass201.16
IUPAC Name2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine
SMILESC=C(CNC(C)C)CSC(C)(C)C
InChIInChI=1S/C11H23NS/c1-9(2)12-7-10(3)8-13-11(4,5)6/h9,12H,3,7-8H2,1-2,4-6H3
InChIKeySZIQRSZKXXAPIZ-UHFFFAOYSA-N
XLogP3.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine (CID 103068170) is 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine is C=C(CNC(C)C)CSC(C)(C)C.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
The InChIKey is SZIQRSZKXXAPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS/c1-9(2)12-7-10(3)8-13-11(4,5)6/h9,12H,3,7-8H2,1-2,4-6H3.
What are the key properties of 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine?
2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine has a molecular weight of 201.38 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-N-propan-2-ylprop-2-en-1-amine is sourced from PubChem (CID 103068170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).