2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide

C13H23NO2S — CID 97247760

IUPAC2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide
SMILESCS[C@@H](CO)[C@@H](C)NC(=O)C(C)=C1CCCC1
InChIInChI=1S/C13H23NO2S/c1-9(11-6-4-5-7-11)13(16)14-10(2)12(8-15)17-3/h10,12,15H,4-8H2,1-3H3,(H,14,16)/t10-,12+/m1/s1
InChIKeyKMSUBCQANWITIR-PWSUYJOCSA-N
MW257.40 g/mol
LogP2.11
Rot. Bonds5

About 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide

2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide (PubChem CID 97247760) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide.

Molecular Properties

Compound Name2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide
PubChem CID97247760
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide
SMILESCS[C@@H](CO)[C@@H](C)NC(=O)C(C)=C1CCCC1
InChIInChI=1S/C13H23NO2S/c1-9(11-6-4-5-7-11)13(16)14-10(2)12(8-15)17-3/h10,12,15H,4-8H2,1-3H3,(H,14,16)/t10-,12+/m1/s1
InChIKeyKMSUBCQANWITIR-PWSUYJOCSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide?
The IUPAC name of 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide (CID 97247760) is 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide.
What is the SMILES notation for 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide?
The canonical SMILES for 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide is CS[C@@H](CO)[C@@H](C)NC(=O)C(C)=C1CCCC1.
What is the InChIKey of 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide?
The InChIKey is KMSUBCQANWITIR-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-9(11-6-4-5-7-11)13(16)14-10(2)12(8-15)17-3/h10,12,15H,4-8H2,1-3H3,(H,14,16)/t10-,12+/m1/s1.
What are the key properties of 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide?
2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide has a molecular weight of 257.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-N-[(2R,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]propanamide is sourced from PubChem (CID 97247760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).