(1Z,3S)-3-tert-butylsulfonylcyclooctene

C12H22O2S — CID 15550937

IUPAC(1Z,3S)-3-tert-butylsulfonylcyclooctene
SMILESCC(C)(C)S(=O)(=O)[C@@H]1/C=C\CCCCC1
InChIInChI=1S/C12H22O2S/c1-12(2,3)15(13,14)11-9-7-5-4-6-8-10-11/h7,9,11H,4-6,8,10H2,1-3H3/b9-7-/t11-/m1/s1
InChIKeyNYEHQUIZUYBTMT-GXMKHXEJSA-N
MW230.37 g/mol
LogP3.09
Rot. Bonds1

About (1Z,3S)-3-tert-butylsulfonylcyclooctene

(1Z,3S)-3-tert-butylsulfonylcyclooctene (PubChem CID 15550937) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is (1Z,3S)-3-tert-butylsulfonylcyclooctene.

Molecular Properties

Compound Name(1Z,3S)-3-tert-butylsulfonylcyclooctene
PubChem CID15550937
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name(1Z,3S)-3-tert-butylsulfonylcyclooctene
SMILESCC(C)(C)S(=O)(=O)[C@@H]1/C=C\CCCCC1
InChIInChI=1S/C12H22O2S/c1-12(2,3)15(13,14)11-9-7-5-4-6-8-10-11/h7,9,11H,4-6,8,10H2,1-3H3/b9-7-/t11-/m1/s1
InChIKeyNYEHQUIZUYBTMT-GXMKHXEJSA-N
XLogP3.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.09
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
(3S)-3-tert-butylsulfonylcycloheptene
CID 15550936
(3S)-3-tert-butylsulfonylcyclopentene
CID 102116147
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-[(E)-hept-1-enyl]-2,5-dihydrothiophene 1,1-dioxide
CID 13428434
2,5-Dipentyl-2,5-dihydrothiophene 1,1-dioxide
CID 13792329
(z)-2,5-Dihexyl-3-sulfolene
CID 13792331
2,5-Diheptyl-2,5-dihydrothiophene 1,1-dioxide
CID 13792333

Frequently Asked Questions

What is the IUPAC name of (1Z,3S)-3-tert-butylsulfonylcyclooctene?
The IUPAC name of (1Z,3S)-3-tert-butylsulfonylcyclooctene (CID 15550937) is (1Z,3S)-3-tert-butylsulfonylcyclooctene.
What is the SMILES notation for (1Z,3S)-3-tert-butylsulfonylcyclooctene?
The canonical SMILES for (1Z,3S)-3-tert-butylsulfonylcyclooctene is CC(C)(C)S(=O)(=O)[C@@H]1/C=C\CCCCC1.
What is the InChIKey of (1Z,3S)-3-tert-butylsulfonylcyclooctene?
The InChIKey is NYEHQUIZUYBTMT-GXMKHXEJSA-N. The full InChI is InChI=1S/C12H22O2S/c1-12(2,3)15(13,14)11-9-7-5-4-6-8-10-11/h7,9,11H,4-6,8,10H2,1-3H3/b9-7-/t11-/m1/s1.
What are the key properties of (1Z,3S)-3-tert-butylsulfonylcyclooctene?
(1Z,3S)-3-tert-butylsulfonylcyclooctene has a molecular weight of 230.37 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3S)-3-tert-butylsulfonylcyclooctene is sourced from PubChem (CID 15550937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).