(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide

C11H21NOS — CID 58263479

IUPAC(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/SCC(C)(C)C
InChIInChI=1S/C11H21NOS/c1-9(2)12-10(13)6-7-14-8-11(3,4)5/h6-7,9H,8H2,1-5H3,(H,12,13)/b7-6+
InChIKeyFYACJMNZCXJWCM-VOTSOKGWSA-N
MW215.36 g/mol
LogP2.80
Rot. Bonds4

About (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide

(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide (PubChem CID 58263479) has the molecular formula C11H21NOS and a molecular weight of 215.36 g/mol. Its IUPAC name is (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide
PubChem CID58263479
Molecular FormulaC11H21NOS
Molecular Weight215.36 g/mol
Exact Mass215.13
IUPAC Name(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C=C/SCC(C)(C)C
InChIInChI=1S/C11H21NOS/c1-9(2)12-10(13)6-7-14-8-11(3,4)5/h6-7,9H,8H2,1-5H3,(H,12,13)/b7-6+
InChIKeyFYACJMNZCXJWCM-VOTSOKGWSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide (CID 58263479) is (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C=C/SCC(C)(C)C.
What is the InChIKey of (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is FYACJMNZCXJWCM-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H21NOS/c1-9(2)12-10(13)6-7-14-8-11(3,4)5/h6-7,9H,8H2,1-5H3,(H,12,13)/b7-6+.
What are the key properties of (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide?
(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 215.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 58263479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).