(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide

C14H22O4S2 — CID 13225298

IUPAC(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
SMILESCCCCS(=O)(=O)[C@@]12CCS(=O)(=O)[C@@H]1[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C14H22O4S2/c1-2-3-9-20(17,18)14-8-10-19(15,16)13(14)11-4-6-12(14)7-5-11/h4,6,11-13H,2-3,5,7-10H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyVEWBMDSJBMBXOS-XJFOESAGSA-N
MW318.46 g/mol
LogP1.72
Rot. Bonds4

About (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide

(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide (PubChem CID 13225298) has the molecular formula C14H22O4S2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide.

Molecular Properties

Compound Name(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
PubChem CID13225298
Molecular FormulaC14H22O4S2
Molecular Weight318.46 g/mol
Exact Mass318.10
IUPAC Name(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
SMILESCCCCS(=O)(=O)[C@@]12CCS(=O)(=O)[C@@H]1[C@@H]1C=C[C@H]2CC1
InChIInChI=1S/C14H22O4S2/c1-2-3-9-20(17,18)14-8-10-19(15,16)13(14)11-4-6-12(14)7-5-11/h4,6,11-13H,2-3,5,7-10H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyVEWBMDSJBMBXOS-XJFOESAGSA-N
XLogP1.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,7-Ethanobenzo(b)thiophene, 2,3,3a,4,7,7a-hexahydro-1,1-dioxide
CID 145260
3lambda6,9lambda6-Dithiatetracyclo[5.5.2.02,6.08,12]tetradeca-4,10,13-triene 3,3,9,9-tetraoxide
CID 134976032
Benzo[c]thiophene, 1,3,3a,4,7,7a-hexahydro-, 2,2-dioxide
CID 145257
5,6-Bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
CID 54344047
1-(cyclohexen-1-ylsulfonyl)-4-cyclohex-2-en-1-ylsulfonyl-5-methyl-2,3,4,4a,5,6,7,8,9,10,11,11a-dodecahydro-1H-benzo[9]annulene
CID 123187635
(1R,7S)-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide
CID 10241849
(1S,2R,6S,7R)-4lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 4,4-dioxide
CID 10262143
(1S,2S,6S,7R)-2,4-bis(methylsulfonyl)-3lambda6-thiatricyclo[5.2.2.02,6]undeca-4,8-diene 3,3-dioxide
CID 11573904
4lambda6-Thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 90482390
(1R,2S,6S,7R,8S,11S)-4lambda6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 98163639
(1R,2R,6S,7R,8S,11S)-4lambda6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 98163640
(1R,2R,6R,7R,8S,11S)-4lambda6-thiatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene 4,4-dioxide
CID 98163641

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
The IUPAC name of (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide (CID 13225298) is (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide.
What is the SMILES notation for (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
The canonical SMILES for (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide is CCCCS(=O)(=O)[C@@]12CCS(=O)(=O)[C@@H]1[C@@H]1C=C[C@H]2CC1.
What is the InChIKey of (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
The InChIKey is VEWBMDSJBMBXOS-XJFOESAGSA-N. The full InChI is InChI=1S/C14H22O4S2/c1-2-3-9-20(17,18)14-8-10-19(15,16)13(14)11-4-6-12(14)7-5-11/h4,6,11-13H,2-3,5,7-10H2,1H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide?
(1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide has a molecular weight of 318.46 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R)-6-butylsulfonyl-3lambda6-thiatricyclo[5.2.2.02,6]undec-8-ene 3,3-dioxide is sourced from PubChem (CID 13225298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).