N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide

C10H17NO3S — CID 164637863

IUPACN-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)N[C@@H]1CC=CCC1
InChIInChI=1S/C10H17NO3S/c1-15(13,14)8-7-10(12)11-9-5-3-2-4-6-9/h2-3,9H,4-8H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyNUTKOCYSRBCUOW-SECBINFHSA-N
MW231.32 g/mol
LogP0.65
Rot. Bonds4

About N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide

N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide (PubChem CID 164637863) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide
PubChem CID164637863
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC NameN-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)N[C@@H]1CC=CCC1
InChIInChI=1S/C10H17NO3S/c1-15(13,14)8-7-10(12)11-9-5-3-2-4-6-9/h2-3,9H,4-8H2,1H3,(H,11,12)/t9-/m1/s1
InChIKeyNUTKOCYSRBCUOW-SECBINFHSA-N
XLogP0.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide (CID 164637863) is N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)N[C@@H]1CC=CCC1.
What is the InChIKey of N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide?
The InChIKey is NUTKOCYSRBCUOW-SECBINFHSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-15(13,14)8-7-10(12)11-9-5-3-2-4-6-9/h2-3,9H,4-8H2,1H3,(H,11,12)/t9-/m1/s1.
What are the key properties of N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide?
N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide has a molecular weight of 231.32 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-cyclohex-3-en-1-yl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 164637863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).