(E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol

C13H21NO2S — CID 178150271

IUPAC(E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol
SMILESC/C=C/C.CNC(=O)c1ccc(O)cc1.CS
InChIInChI=1S/C8H9NO2.C4H8.CH4S/c1-9-8(11)6-2-4-7(10)5-3-6;1-3-4-2;1-2/h2-5,10H,1H3,(H,9,11);3-4H,1-2H3;2H,1H3/b;4-3+;
InChIKeyDROSRAZEMUCOQF-ITDJAWRYSA-N
MW255.38 g/mol
LogP2.88
Rot. Bonds1

About (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol

(E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol (PubChem CID 178150271) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol.

Molecular Properties

Compound Name(E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol
PubChem CID178150271
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name(E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol
SMILESC/C=C/C.CNC(=O)c1ccc(O)cc1.CS
InChIInChI=1S/C8H9NO2.C4H8.CH4S/c1-9-8(11)6-2-4-7(10)5-3-6;1-3-4-2;1-2/h2-5,10H,1H3,(H,9,11);3-4H,1-2H3;2H,1H3/b;4-3+;
InChIKeyDROSRAZEMUCOQF-ITDJAWRYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-methyliodanuidylbenzamide
CID 148793599
N-methylbenzamide
CID 11954
1-N,4-N-dimethylbenzene-1,4-dicarboxamide;dimethyl benzene-1,4-dicarboxylate
CID 158994697
4-hydrazinyl-N-methylbenzamide
CID 20649402
4-ethynyl-N-methylbenzamide
CID 14596430
4-[(E)-2-[4-(methylcarbamoyl)phenyl]ethenyl]benzoic acid
CID 134941403
4-[(E)-2-bromoethenyl]-N-methylbenzamide
CID 165471194
4-hydroxy-N-[4-(methylamino)phenyl]benzamide
CID 91493666
N-methylbenzamide;molecular hydrogen
CID 142972595
lithium;hydride;N-methylbenzamide
CID 173287348
4-(4-aminophenyl)-N-methylbenzamide
CID 91665695
N-methyl-4-prop-1-ynylbenzamide
CID 126551972

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol?
The IUPAC name of (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol (CID 178150271) is (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol.
What is the SMILES notation for (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol?
The canonical SMILES for (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol is C/C=C/C.CNC(=O)c1ccc(O)cc1.CS.
What is the InChIKey of (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol?
The InChIKey is DROSRAZEMUCOQF-ITDJAWRYSA-N. The full InChI is InChI=1S/C8H9NO2.C4H8.CH4S/c1-9-8(11)6-2-4-7(10)5-3-6;1-3-4-2;1-2/h2-5,10H,1H3,(H,9,11);3-4H,1-2H3;2H,1H3/b;4-3+;.
What are the key properties of (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol?
(E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol has a molecular weight of 255.38 g/mol, XLogP of 2.88, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;4-hydroxy-N-methylbenzamide;methanethiol is sourced from PubChem (CID 178150271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).