1-ethynyl-1-methylsulfonylcyclobutane

C7H10O2S — CID 155977808

IUPAC1-ethynyl-1-methylsulfonylcyclobutane
SMILESC#CC1(S(C)(=O)=O)CCC1
InChIInChI=1S/C7H10O2S/c1-3-7(5-4-6-7)10(2,8)9/h1H,4-6H2,2H3
InChIKeyRNGIVOXDOYUBDS-UHFFFAOYSA-N
MW158.22 g/mol
LogP0.59
Rot. Bonds1

About 1-ethynyl-1-methylsulfonylcyclobutane

1-ethynyl-1-methylsulfonylcyclobutane (PubChem CID 155977808) has the molecular formula C7H10O2S and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-ethynyl-1-methylsulfonylcyclobutane.

Molecular Properties

Compound Name1-ethynyl-1-methylsulfonylcyclobutane
PubChem CID155977808
Molecular FormulaC7H10O2S
Molecular Weight158.22 g/mol
Exact Mass158.04
IUPAC Name1-ethynyl-1-methylsulfonylcyclobutane
SMILESC#CC1(S(C)(=O)=O)CCC1
InChIInChI=1S/C7H10O2S/c1-3-7(5-4-6-7)10(2,8)9/h1H,4-6H2,2H3
InChIKeyRNGIVOXDOYUBDS-UHFFFAOYSA-N
XLogP0.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-N-methylcyclobutane-1-sulfonamide
CID 165478705
3-methylsulfonylpiperidine-3-carbonitrile
CID 169170088
4-methylsulfonyloxane-4-carbonitrile
CID 62474179
1-ethynyl-1-methylcyclononane;methane
CID 158932279
1-methylsulfonylcyclohexan-1-ol
CID 91081650
2-(1-methylsulfonylcyclobutyl)acetaldehyde
CID 158561521
1-methylsulfonylcycloheptan-1-amine
CID 62473091
bis(1-ethynylcyclohexan-1-amine);sulfuric acid
CID 163330819
sulfuric acid;2,2,6,6-tetramethylpiperidine
CID 21127455
N-[(1-hydroxycyclobutyl)methyl]methanesulfonamide
CID 115642581
N-[(1-aminocyclohexyl)methyl]methanesulfonamide;hydrochloride
CID 119958900
7-methylsulfonyl-7-azaspiro[3.5]nonane
CID 126998846

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-1-methylsulfonylcyclobutane?
The IUPAC name of 1-ethynyl-1-methylsulfonylcyclobutane (CID 155977808) is 1-ethynyl-1-methylsulfonylcyclobutane.
What is the SMILES notation for 1-ethynyl-1-methylsulfonylcyclobutane?
The canonical SMILES for 1-ethynyl-1-methylsulfonylcyclobutane is C#CC1(S(C)(=O)=O)CCC1.
What is the InChIKey of 1-ethynyl-1-methylsulfonylcyclobutane?
The InChIKey is RNGIVOXDOYUBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2S/c1-3-7(5-4-6-7)10(2,8)9/h1H,4-6H2,2H3.
What are the key properties of 1-ethynyl-1-methylsulfonylcyclobutane?
1-ethynyl-1-methylsulfonylcyclobutane has a molecular weight of 158.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-1-methylsulfonylcyclobutane is sourced from PubChem (CID 155977808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).