(E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide

C13H23NO2S — CID 95972535

IUPAC(E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
SMILESCC/C=C(\C)C(=O)NC[C@]1(O)CC[C@H]1SCC
InChIInChI=1S/C13H23NO2S/c1-4-6-10(3)12(15)14-9-13(16)8-7-11(13)17-5-2/h6,11,16H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6+/t11-,13-/m1/s1
InChIKeyFVBMFJBNPFRJFB-GKIGXUJUSA-N
MW257.40 g/mol
LogP2.11
Rot. Bonds6

About (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide

(E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide (PubChem CID 95972535) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
PubChem CID95972535
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name(E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
SMILESCC/C=C(\C)C(=O)NC[C@]1(O)CC[C@H]1SCC
InChIInChI=1S/C13H23NO2S/c1-4-6-10(3)12(15)14-9-13(16)8-7-11(13)17-5-2/h6,11,16H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6+/t11-,13-/m1/s1
InChIKeyFVBMFJBNPFRJFB-GKIGXUJUSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-3-methylbut-2-enamide
CID 71979737
N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide
CID 71979739
N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide
CID 71989488
N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-methylpent-2-enamide
CID 72106668
(Z)-N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide
CID 75408052
(2E,4E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide
CID 75408244
(E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]-2-methylpent-2-enamide
CID 75534257
(2E)-N-[(2-ethylsulfanyl-1-hydroxycyclobutyl)methyl]hexa-2,4-dienamide
CID 84585852
(E)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
CID 95972533
(Z)-N-[[(1R,2S)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide
CID 97378292
(E)-N-[(4-hydroxythian-4-yl)methyl]-2-methylpent-2-enamide
CID 97584257
(2E,4E)-N-[[(1S,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]hexa-2,4-dienamide
CID 97590777

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
The IUPAC name of (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide (CID 95972535) is (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide.
What is the SMILES notation for (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
The canonical SMILES for (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide is CC/C=C(\C)C(=O)NC[C@]1(O)CC[C@H]1SCC.
What is the InChIKey of (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
The InChIKey is FVBMFJBNPFRJFB-GKIGXUJUSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-4-6-10(3)12(15)14-9-13(16)8-7-11(13)17-5-2/h6,11,16H,4-5,7-9H2,1-3H3,(H,14,15)/b10-6+/t11-,13-/m1/s1.
What are the key properties of (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide?
(E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide has a molecular weight of 257.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1R,2R)-2-ethylsulfanyl-1-hydroxycyclobutyl]methyl]-2-methylpent-2-enamide is sourced from PubChem (CID 95972535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).