N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide

C12H23NOS — CID 159239388

IUPACN-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide
SMILESCC(C)(C)CSC=CC(=O)NC(C)(C)C
InChIInChI=1S/C12H23NOS/c1-11(2,3)9-15-8-7-10(14)13-12(4,5)6/h7-8H,9H2,1-6H3,(H,13,14)
InChIKeyKTWQOJYKQVGLQW-UHFFFAOYSA-N
MW229.39 g/mol
LogP3.19
Rot. Bonds3

About N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide

N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide (PubChem CID 159239388) has the molecular formula C12H23NOS and a molecular weight of 229.39 g/mol. Its IUPAC name is N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide.

Molecular Properties

Compound NameN-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide
PubChem CID159239388
Molecular FormulaC12H23NOS
Molecular Weight229.39 g/mol
Exact Mass229.15
IUPAC NameN-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide
SMILESCC(C)(C)CSC=CC(=O)NC(C)(C)C
InChIInChI=1S/C12H23NOS/c1-11(2,3)9-15-8-7-10(14)13-12(4,5)6/h7-8H,9H2,1-6H3,(H,13,14)
InChIKeyKTWQOJYKQVGLQW-UHFFFAOYSA-N
XLogP3.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.39
LogP ≤ 53.19
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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Related Compounds

(E)-3-(2,2-dimethylpropylsulfanyl)-N-propan-2-ylprop-2-enamide
CID 58263479
(E)-N-tert-butyl-5,5-dimethylhex-2-enamide
CID 58901417
N-tert-butylprop-2-enamide;sulfane
CID 158648389
(2E,4Z)-N-tert-butyldeca-2,4-dienamide
CID 87311123
N-(2,4,4-trimethylpentan-2-yl)but-2-enamide
CID 112725240
(E)-3-(furan-2-ylmethylsulfanyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 110001072
N-tert-butylprop-2-enamide;N-methylmethanamine;hydrochloride
CID 173206543
N-tert-butyl-4-(4-propan-2-ylpiperazin-1-yl)but-2-enamide
CID 123993232
N,N'-ditert-butylhexanediamide
CID 3593481
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
2-(tert-butylamino)-2-oxoacetic acid
CID 5187990
N-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4-dienamide
CID 129317517

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide?
The IUPAC name of N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide (CID 159239388) is N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide.
What is the SMILES notation for N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide?
The canonical SMILES for N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide is CC(C)(C)CSC=CC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide?
The InChIKey is KTWQOJYKQVGLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NOS/c1-11(2,3)9-15-8-7-10(14)13-12(4,5)6/h7-8H,9H2,1-6H3,(H,13,14).
What are the key properties of N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide?
N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide has a molecular weight of 229.39 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2,2-dimethylpropylsulfanyl)prop-2-enamide is sourced from PubChem (CID 159239388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).