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

C8H15NO2S — CID 159565761

IUPACN-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide
SMILESC=C[C@H](NS(C)(=O)=O)[C@@H](C)C=C
InChIInChI=1S/C8H15NO2S/c1-5-7(3)8(6-2)9-12(4,10)11/h5-9H,1-2H2,3-4H3/t7-,8-/m0/s1
InChIKeyMHEFDRUWXGUBRV-YUMQZZPRSA-N
MW189.28 g/mol
LogP0.91
Rot. Bonds5

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 NameN-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide
PubChem CID159565761
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameN-[(3S,4S)-4-methylhexa-1,5-dien-3-yl]methanesulfonamide
SMILESC=C[C@H](NS(C)(=O)=O)[C@@H](C)C=C
InChIInChI=1S/C8H15NO2S/c1-5-7(3)8(6-2)9-12(4,10)11/h5-9H,1-2H2,3-4H3/t7-,8-/m0/s1
InChIKeyMHEFDRUWXGUBRV-YUMQZZPRSA-N
XLogP0.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylhexa-1,5-diene
CID 521244
N-(1-methylsulfonylbut-3-enyl)methanesulfonamide
CID 22082529
4-methyl-N-[(5E)-4-methylhepta-1,5-dien-3-yl]benzenesulfonamide
CID 100946178
1-(methanesulfonamido)ethylboronic acid
CID 78107939
(2S)-2-(methanesulfonamido)propanoate
CID 7446977
4-methyl-N-[(1R,2R)-2-methyl-1-(4-methylphenyl)but-3-enyl]benzenesulfonamide
CID 100938085
but-3-ene-2-sulfonyl fluoride
CID 174353876
[methanesulfonamido(phenyl)methyl] formate
CID 173026260
4-fluoro-3-methylpent-1-ene
CID 123956032
4-methylpent-1-en-3-ylcarbamic acid
CID 87278563
methyl (2S,3R)-2,3-dimethylpent-4-enoate
CID 13148875
N-(1-oxobutan-2-yl)methanesulfonamide
CID 22083952

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).