1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene

C11H14OS — CID 11458232

IUPAC1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene
SMILESC=C(C#CC1=CCCC1)CS(C)=O
InChIInChI=1S/C11H14OS/c1-10(9-13(2)12)7-8-11-5-3-4-6-11/h5H,1,3-4,6,9H2,2H3
InChIKeyMOBQBMFFEHNDAL-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.03
Rot. Bonds2

About 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene

1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene (PubChem CID 11458232) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene.

Molecular Properties

Compound Name1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene
PubChem CID11458232
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC Name1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene
SMILESC=C(C#CC1=CCCC1)CS(C)=O
InChIInChI=1S/C11H14OS/c1-10(9-13(2)12)7-8-11-5-3-4-6-11/h5H,1,3-4,6,9H2,2H3
InChIKeyMOBQBMFFEHNDAL-UHFFFAOYSA-N
XLogP2.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene?
The IUPAC name of 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene (CID 11458232) is 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene.
What is the SMILES notation for 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene?
The canonical SMILES for 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene is C=C(C#CC1=CCCC1)CS(C)=O.
What is the InChIKey of 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene?
The InChIKey is MOBQBMFFEHNDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-10(9-13(2)12)7-8-11-5-3-4-6-11/h5H,1,3-4,6,9H2,2H3.
What are the key properties of 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene?
1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene has a molecular weight of 194.30 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene is sourced from PubChem (CID 11458232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).