[(2S)-2-isocyano-3-methylbutyl] methanesulfonate

C7H13NO3S — CID 45380268

IUPAC[(2S)-2-isocyano-3-methylbutyl] methanesulfonate
SMILES[C-]#[N+][C@H](COS(C)(=O)=O)C(C)C
InChIInChI=1S/C7H13NO3S/c1-6(2)7(8-3)5-11-12(4,9)10/h6-7H,5H2,1-2,4H3/t7-/m1/s1
InChIKeyWPWJAIWUZNFOMS-SSDOTTSWSA-N
MW191.25 g/mol
LogP0.91
Rot. Bonds4

About [(2S)-2-isocyano-3-methylbutyl] methanesulfonate

[(2S)-2-isocyano-3-methylbutyl] methanesulfonate (PubChem CID 45380268) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is [(2S)-2-isocyano-3-methylbutyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-isocyano-3-methylbutyl] methanesulfonate
PubChem CID45380268
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name[(2S)-2-isocyano-3-methylbutyl] methanesulfonate
SMILES[C-]#[N+][C@H](COS(C)(=O)=O)C(C)C
InChIInChI=1S/C7H13NO3S/c1-6(2)7(8-3)5-11-12(4,9)10/h6-7H,5H2,1-2,4H3/t7-/m1/s1
InChIKeyWPWJAIWUZNFOMS-SSDOTTSWSA-N
XLogP0.91
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-butan-2-yloxypropyl methanesulfonate
CID 118371475
(2-ethyl-3-methylbutyl) methanesulfonate
CID 155316894
[2-(fluoromethyl)-3-methylsulfonyloxypropyl] methanesulfonate
CID 135122818
2-propan-2-yloxybutyl methanesulfonate
CID 160973482
[(2S)-2-(dimethylamino)propyl] methanesulfonate
CID 126616081
[(2S)-2-(phosphanylamino)propyl] methanesulfonate
CID 129153366
2-(methanesulfonamido)propyl methanesulfonate
CID 23251550
2-cyclopropylpropyl methanesulfonate
CID 175959221
(2S)-2-methyl-3-methylsulfonyloxypropane-1-sulfonic acid
CID 89117976
[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-methylsulfonyloxyhexyl] methanesulfonate
CID 97038452
[3-hydroxy-2-(hydroxymethyl)propyl] methanesulfonate
CID 71337924
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-isocyano-3-methylbutyl] methanesulfonate?
The IUPAC name of [(2S)-2-isocyano-3-methylbutyl] methanesulfonate (CID 45380268) is [(2S)-2-isocyano-3-methylbutyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-isocyano-3-methylbutyl] methanesulfonate?
The canonical SMILES for [(2S)-2-isocyano-3-methylbutyl] methanesulfonate is [C-]#[N+][C@H](COS(C)(=O)=O)C(C)C.
What is the InChIKey of [(2S)-2-isocyano-3-methylbutyl] methanesulfonate?
The InChIKey is WPWJAIWUZNFOMS-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-6(2)7(8-3)5-11-12(4,9)10/h6-7H,5H2,1-2,4H3/t7-/m1/s1.
What are the key properties of [(2S)-2-isocyano-3-methylbutyl] methanesulfonate?
[(2S)-2-isocyano-3-methylbutyl] methanesulfonate has a molecular weight of 191.25 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-isocyano-3-methylbutyl] methanesulfonate is sourced from PubChem (CID 45380268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).