[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

C10H14ClNO3S — CID 168672606

IUPAC[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESC#CC(C)(C)N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C10H14ClNO3S/c1-4-10(2,3)12-6-8(5-9(12)13)7-16(11,14)15/h1,8H,5-7H2,2-3H3
InChIKeyMYEIGOBNHIYBJV-UHFFFAOYSA-N
MW263.75 g/mol
LogP0.82
Rot. Bonds3

About [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride

[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (PubChem CID 168672606) has the molecular formula C10H14ClNO3S and a molecular weight of 263.75 g/mol. Its IUPAC name is [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.

Molecular Properties

Compound Name[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
PubChem CID168672606
Molecular FormulaC10H14ClNO3S
Molecular Weight263.75 g/mol
Exact Mass263.04
IUPAC Name[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
SMILESC#CC(C)(C)N1CC(CS(=O)(=O)Cl)CC1=O
InChIInChI=1S/C10H14ClNO3S/c1-4-10(2,3)12-6-8(5-9(12)13)7-16(11,14)15/h1,8H,5-7H2,2-3H3
InChIKeyMYEIGOBNHIYBJV-UHFFFAOYSA-N
XLogP0.82
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.75
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675037
[1-(2-methylbutan-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672749
(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl chloride
CID 84701616
[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672650
S-[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168704606
[1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672934
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl chloride
CID 168672525
[1-[2-(dipropylamino)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672770
2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methylpropanoic acid
CID 168675038
1-(1-amino-2-methylpropan-2-yl)-4-ethylpyrrolidin-2-one
CID 104523323
[5-oxo-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673835
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The IUPAC name of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride (CID 168672606) is [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride.
What is the SMILES notation for [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The canonical SMILES for [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is C#CC(C)(C)N1CC(CS(=O)(=O)Cl)CC1=O.
What is the InChIKey of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
The InChIKey is MYEIGOBNHIYBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3S/c1-4-10(2,3)12-6-8(5-9(12)13)7-16(11,14)15/h1,8H,5-7H2,2-3H3.
What are the key properties of [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride?
[1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride has a molecular weight of 263.75 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylbut-3-yn-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride is sourced from PubChem (CID 168672606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).