(E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide

C11H19NOS — CID 103683381

IUPAC(E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide
SMILESC/C=C/C(=O)NC1CCCCC1SC
InChIInChI=1S/C11H19NOS/c1-3-6-11(13)12-9-7-4-5-8-10(9)14-2/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,12,13)/b6-3+
InChIKeyXQYMXWOAGBUGHN-ZZXKWVIFSA-N
MW213.35 g/mol
LogP2.35
Rot. Bonds3

About (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide

(E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide (PubChem CID 103683381) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide
PubChem CID103683381
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC Name(E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide
SMILESC/C=C/C(=O)NC1CCCCC1SC
InChIInChI=1S/C11H19NOS/c1-3-6-11(13)12-9-7-4-5-8-10(9)14-2/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,12,13)/b6-3+
InChIKeyXQYMXWOAGBUGHN-ZZXKWVIFSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.35
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

N-[(1R,2R)-2-methylsulfanylcyclooctyl]acetamide
CID 131884719
(E)-N-(2-methylcyclobutyl)but-2-enamide
CID 130555765
cis-(1R,3S)-3-[(2-methylsulfanylcyclohexyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 106320449
(2S)-2-amino-N-(2-methylsulfanylcyclopentyl)propanamide
CID 103797253
2-(cyclopropylamino)-N-(2-methylsulfanylcyclohexyl)acetamide
CID 103843972
3-amino-N-(2-methylsulfanylcyclohexyl)butanamide
CID 103812043
3,5-dihydroxy-N-(2-methylsulfanylcyclohexyl)benzamide
CID 104939046
N-(2-methylsulfanylcyclohexyl)-4-sulfanylbenzamide
CID 114124428
3-[methyl-[[(1S,2S)-2-methylsulfanylcyclohexyl]carbamoyl]amino]propanoic acid
CID 122015188
4-amino-N-(2-methylsulfanylcyclohexyl)cyclopent-2-ene-1-carboxamide
CID 114122950
1-(2-hydroxy-2-methylpropyl)-1-methyl-3-(2-methylsulfanylcyclohexyl)urea
CID 75379203
1-cyano-N-(2-methylsulfanylcyclopentyl)cyclohexane-1-carboxamide
CID 114121545

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide?
The IUPAC name of (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide (CID 103683381) is (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide.
What is the SMILES notation for (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide?
The canonical SMILES for (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide is C/C=C/C(=O)NC1CCCCC1SC.
What is the InChIKey of (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide?
The InChIKey is XQYMXWOAGBUGHN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H19NOS/c1-3-6-11(13)12-9-7-4-5-8-10(9)14-2/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,12,13)/b6-3+.
What are the key properties of (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide?
(E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide has a molecular weight of 213.35 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylsulfanylcyclohexyl)but-2-enamide is sourced from PubChem (CID 103683381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).