N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

C13H21NO2S — CID 106244731

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCSCC(C)(O)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H21NO2S/c1-13(16,8-17-2)7-14-12(15)11-6-9-3-4-10(11)5-9/h3-4,9-11,16H,5-8H2,1-2H3,(H,14,15)
InChIKeyMVFNYYSGDPEHIU-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.43
Rot. Bonds5

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 106244731) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID106244731
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCSCC(C)(O)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C13H21NO2S/c1-13(16,8-17-2)7-14-12(15)11-6-9-3-4-10(11)5-9/h3-4,9-11,16H,5-8H2,1-2H3,(H,14,15)
InChIKeyMVFNYYSGDPEHIU-UHFFFAOYSA-N
XLogP1.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
N-(2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71987214
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 103681545
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)cyclopentanecarboxamide
CID 90522931
N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54017402
4-hydroxy-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pyrrolidine-2-carboxamide
CID 106247664
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
CID 103491118
CID 175824171
CID 175824171
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 114163351
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-methylsulfanylethanone
CID 91694325
2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid
CID 43465555

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 106244731) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is CSCC(C)(O)CNC(=O)C1CC2C=CC1C2.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is MVFNYYSGDPEHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-13(16,8-17-2)7-14-12(15)11-6-9-3-4-10(11)5-9/h3-4,9-11,16H,5-8H2,1-2H3,(H,14,15).
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 255.38 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 106244731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).