N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide

C₈H₁₅NO₂S — CID 159565761

About N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide

N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide (PubChem CID 159565761) has the molecular formula C₈H₁₅NO₂S and a molecular weight of 189.28 g/mol. Its IUPAC name is N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide
• PubChem CID: 159565761
• Molecular Formula: C₈H₁₅NO₂S
• Molecular Weight: 189.28 g/mol
• Exact Mass: 189.08
• IUPAC Name: N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide
• SMILES: C=C[C@H](NS(C)(=O)=O)[C@@H](C)C=C
• InChI: InChI=1S/C8H15NO2S/c1-5-7(3)8(6-2)9-12(4,10)11/h5-9H,1-2H2,3-4H3/t7-,8-/m0/s1
• InChIKey: MHEFDRUWXGUBRV-YUMQZZPRSA-N
• XLogP: 0.91
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	189.28
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide?

The IUPAC name of N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide (CID 159565761) is N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide.

What is the SMILES notation for N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide?

The canonical SMILES for N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide is C=C[C@H](NS(C)(=O)=O)[C@@H](C)C=C.

What is the InChIKey of N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide?

The InChIKey is MHEFDRUWXGUBRV-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-5-7(3)8(6-2)9-12(4,10)11/h5-9H,1-2H2,3-4H3/t7-,8-/m0/s1.

What are the key properties of N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide?

N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide has a molecular weight of 189.28 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide is sourced from PubChem (CID 159565761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159565761 — identifiers, structure, computed properties (public domain)

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