6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide

C14H22O2S — CID 10354981

IUPAC6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
SMILESCC1(C)[C@H]2CC[C@H](C3C=CCCS3(=O)=O)[C@@H]1C2
InChIInChI=1S/C14H22O2S/c1-14(2)10-6-7-11(12(14)9-10)13-5-3-4-8-17(13,15)16/h3,5,10-13H,4,6-9H2,1-2H3/t10-,11-,12-,13?/m0/s1
InChIKeyHDDVECSUXSIRGT-TXRDPFJMSA-N
MW254.39 g/mol
LogP2.80
Rot. Bonds1

About 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide

6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide (PubChem CID 10354981) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide.

Molecular Properties

Compound Name6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
PubChem CID10354981
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide
SMILESCC1(C)[C@H]2CC[C@H](C3C=CCCS3(=O)=O)[C@@H]1C2
InChIInChI=1S/C14H22O2S/c1-14(2)10-6-7-11(12(14)9-10)13-5-3-4-8-17(13,15)16/h3,5,10-13H,4,6-9H2,1-2H3/t10-,11-,12-,13?/m0/s1
InChIKeyHDDVECSUXSIRGT-TXRDPFJMSA-N
XLogP2.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 52.80
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

5,6-Bis(methylsulfonylmethyl)bicyclo[2.2.2]oct-2-ene
CID 54344047
6,6-Dimethyl-4-(2-methylsulfonylethyl)bicyclo[3.1.1]hept-2-ene
CID 58801120
(8R,9S,10R,13R,14S,17R)-10,13,17-trimethyl-1-methylsulfonyl-2,3,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 174413668
(2S,3R,5S)-4,4-dimethyl-15lambda6-thiatetracyclo[8.4.1.13,5.02,7]hexadeca-7,11,13-triene 15,15-dioxide
CID 10732271
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3R)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 15984704
(1S,2S,4R)-4-methyl-1-propan-2-yl-2-[(E,3S)-3-prop-2-enylsulfonylhex-1-enyl]cyclohexane
CID 135756365

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?
The IUPAC name of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide (CID 10354981) is 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide.
What is the SMILES notation for 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?
The canonical SMILES for 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide is CC1(C)[C@H]2CC[C@H](C3C=CCCS3(=O)=O)[C@@H]1C2.
What is the InChIKey of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?
The InChIKey is HDDVECSUXSIRGT-TXRDPFJMSA-N. The full InChI is InChI=1S/C14H22O2S/c1-14(2)10-6-7-11(12(14)9-10)13-5-3-4-8-17(13,15)16/h3,5,10-13H,4,6-9H2,1-2H3/t10-,11-,12-,13?/m0/s1.
What are the key properties of 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide?
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide has a molecular weight of 254.39 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-3,6-dihydro-2H-thiopyran 1,1-dioxide is sourced from PubChem (CID 10354981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).