(3S)-3-tert-butylsulfonylcyclopentene

C9H16O2S — CID 102116147

IUPAC(3S)-3-tert-butylsulfonylcyclopentene
SMILESCC(C)(C)S(=O)(=O)[C@@H]1C=CCC1
InChIInChI=1S/C9H16O2S/c1-9(2,3)12(10,11)8-6-4-5-7-8/h4,6,8H,5,7H2,1-3H3/t8-/m1/s1
InChIKeyYGYABHIJEHCRMN-MRVPVSSYSA-N
MW188.29 g/mol
LogP1.92
Rot. Bonds1

About (3S)-3-tert-butylsulfonylcyclopentene

(3S)-3-tert-butylsulfonylcyclopentene (PubChem CID 102116147) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is (3S)-3-tert-butylsulfonylcyclopentene.

Molecular Properties

Compound Name(3S)-3-tert-butylsulfonylcyclopentene
PubChem CID102116147
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name(3S)-3-tert-butylsulfonylcyclopentene
SMILESCC(C)(C)S(=O)(=O)[C@@H]1C=CCC1
InChIInChI=1S/C9H16O2S/c1-9(2,3)12(10,11)8-6-4-5-7-8/h4,6,8H,5,7H2,1-3H3/t8-/m1/s1
InChIKeyYGYABHIJEHCRMN-MRVPVSSYSA-N
XLogP1.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butylsulfonylcyclopentene?
The IUPAC name of (3S)-3-tert-butylsulfonylcyclopentene (CID 102116147) is (3S)-3-tert-butylsulfonylcyclopentene.
What is the SMILES notation for (3S)-3-tert-butylsulfonylcyclopentene?
The canonical SMILES for (3S)-3-tert-butylsulfonylcyclopentene is CC(C)(C)S(=O)(=O)[C@@H]1C=CCC1.
What is the InChIKey of (3S)-3-tert-butylsulfonylcyclopentene?
The InChIKey is YGYABHIJEHCRMN-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-9(2,3)12(10,11)8-6-4-5-7-8/h4,6,8H,5,7H2,1-3H3/t8-/m1/s1.
What are the key properties of (3S)-3-tert-butylsulfonylcyclopentene?
(3S)-3-tert-butylsulfonylcyclopentene has a molecular weight of 188.29 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butylsulfonylcyclopentene is sourced from PubChem (CID 102116147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).