(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide

C12H17NO2S2 — CID 90522962

IUPAC(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide
SMILESCSCC(C)(O)CNC(=O)/C=C/c1cccs1
InChIInChI=1S/C12H17NO2S2/c1-12(15,9-16-2)8-13-11(14)6-5-10-4-3-7-17-10/h3-7,15H,8-9H2,1-2H3,(H,13,14)/b6-5+
InChIKeyVZXVCQZEYAKURW-AATRIKPKSA-N
MW271.41 g/mol
LogP1.99
Rot. Bonds6

About (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide

(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide (PubChem CID 90522962) has the molecular formula C12H17NO2S2 and a molecular weight of 271.41 g/mol. Its IUPAC name is (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide
PubChem CID90522962
Molecular FormulaC12H17NO2S2
Molecular Weight271.41 g/mol
Exact Mass271.07
IUPAC Name(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide
SMILESCSCC(C)(O)CNC(=O)/C=C/c1cccs1
InChIInChI=1S/C12H17NO2S2/c1-12(15,9-16-2)8-13-11(14)6-5-10-4-3-7-17-10/h3-7,15H,8-9H2,1-2H3,(H,13,14)/b6-5+
InChIKeyVZXVCQZEYAKURW-AATRIKPKSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(2S)-2-hydroxy-2-phenylpropyl]-3-thiophen-2-ylprop-2-enamide
CID 95367977
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-(2-amino-2-ethylbutyl)-3-thiophen-2-ylprop-2-enamide
CID 81483652
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 111436137
(E)-3-(3-aminophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)prop-2-enamide
CID 106247615
N-(3-hydroxy-4,4-dimethylpentyl)-3-thiophen-2-ylprop-2-enamide
CID 71960773
methyl 2-hydroxy-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoate
CID 103957996
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-1-thiophen-2-ylcyclopropane-1-carboxamide
CID 90523066
(E)-N-[3-(methylamino)propyl]-3-thiophen-2-ylprop-2-enamide;hydrochloride
CID 131668133
N-[(6-methyl-2-pyridinyl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 103598251
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 114177469
(E)-N-(1-hydroxy-3-methylpentan-3-yl)-3-thiophen-2-ylprop-2-enamide
CID 103945748

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide (CID 90522962) is (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide is CSCC(C)(O)CNC(=O)/C=C/c1cccs1.
What is the InChIKey of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VZXVCQZEYAKURW-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO2S2/c1-12(15,9-16-2)8-13-11(14)6-5-10-4-3-7-17-10/h3-7,15H,8-9H2,1-2H3,(H,13,14)/b6-5+.
What are the key properties of (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 271.41 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 90522962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).