(3S)-3-tert-butylsulfonylcycloheptene

C11H20O2S — CID 15550936

IUPAC(3S)-3-tert-butylsulfonylcycloheptene
SMILESCC(C)(C)S(=O)(=O)[C@@H]1C=CCCCC1
InChIInChI=1S/C11H20O2S/c1-11(2,3)14(12,13)10-8-6-4-5-7-9-10/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1
InChIKeyUYGRUVOQFJDGRO-SNVBAGLBSA-N
MW216.35 g/mol
LogP2.70
Rot. Bonds1

About (3S)-3-tert-butylsulfonylcycloheptene

(3S)-3-tert-butylsulfonylcycloheptene (PubChem CID 15550936) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (3S)-3-tert-butylsulfonylcycloheptene.

Molecular Properties

Compound Name(3S)-3-tert-butylsulfonylcycloheptene
PubChem CID15550936
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(3S)-3-tert-butylsulfonylcycloheptene
SMILESCC(C)(C)S(=O)(=O)[C@@H]1C=CCCCC1
InChIInChI=1S/C11H20O2S/c1-11(2,3)14(12,13)10-8-6-4-5-7-9-10/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1
InChIKeyUYGRUVOQFJDGRO-SNVBAGLBSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thiophene, 2,5-dihydro-3-(4-methyl-3-penten-1-yl)-, 1,1-dioxide
CID 74963
(E)-2-(3,7-Dimethyl-2,6-octadienyl)-2,5-dihydro-3-methyl-thiophene 1,1-Dioxide
CID 10061907
3,4-Dimethyl-2-prop-2-enyl-2,5-dihydrothiophene 1,1-dioxide
CID 6420227
(3S)-3-tert-butylsulfonylcyclohexene
CID 10932538
(1Z,3S)-3-tert-butylsulfonylcyclooctene
CID 15550937
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
(E,4S)-4-tert-butylsulfonylpent-2-ene
CID 138969022
5-Methylsulfonylcyclooctene
CID 67958396
3-(4,8-Dimethylnona-3,7-dien-1-yl)-2,5-dihydro-1H-1lambda~6~-thiophene-1,1-dione
CID 71337813
2-[(4E)-hepta-4,6-dienyl]-2,5-dihydrothiophene 1,1-dioxide
CID 11820508
2-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide
CID 13428434
2,5-Dipentyl-2,5-dihydrothiophene 1,1-dioxide
CID 13792329

Frequently Asked Questions

What is the IUPAC name of (3S)-3-tert-butylsulfonylcycloheptene?
The IUPAC name of (3S)-3-tert-butylsulfonylcycloheptene (CID 15550936) is (3S)-3-tert-butylsulfonylcycloheptene.
What is the SMILES notation for (3S)-3-tert-butylsulfonylcycloheptene?
The canonical SMILES for (3S)-3-tert-butylsulfonylcycloheptene is CC(C)(C)S(=O)(=O)[C@@H]1C=CCCCC1.
What is the InChIKey of (3S)-3-tert-butylsulfonylcycloheptene?
The InChIKey is UYGRUVOQFJDGRO-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H20O2S/c1-11(2,3)14(12,13)10-8-6-4-5-7-9-10/h6,8,10H,4-5,7,9H2,1-3H3/t10-/m1/s1.
What are the key properties of (3S)-3-tert-butylsulfonylcycloheptene?
(3S)-3-tert-butylsulfonylcycloheptene has a molecular weight of 216.35 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-tert-butylsulfonylcycloheptene is sourced from PubChem (CID 15550936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).