(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran

C12H22O2S — CID 101439978

IUPAC(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
SMILESC[C@@H]1C=C[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1
InChIInChI=1S/C12H22O2S/c1-9-6-7-10(2)14-11(9)8-15(13)12(3,4)5/h6-7,9-11H,8H2,1-5H3/t9-,10-,11+,15?/m1/s1
InChIKeySEVQREDDZXMKRC-LCONVBBXSA-N
MW230.37 g/mol
LogP2.51
Rot. Bonds2

About (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran

(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran (PubChem CID 101439978) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
PubChem CID101439978
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Name(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran
SMILESC[C@@H]1C=C[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1
InChIInChI=1S/C12H22O2S/c1-9-6-7-10(2)14-11(9)8-15(13)12(3,4)5/h6-7,9-11H,8H2,1-5H3/t9-,10-,11+,15?/m1/s1
InChIKeySEVQREDDZXMKRC-LCONVBBXSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 52.51
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-(2-Methoxyethoxy)-6-methylsulfonyl-2-propan-2-ylcyclohexa-1,3-diene
CID 123193050
7-methyl-3,4a,7,9a-tetrahydro-2H-cyclohepta[b][1,4]oxathiine 4,4-dioxide
CID 147711106
3-[(1R)-2-tert-butylsulfinyl-1-methoxyethyl]-3-methylcyclohexa-1,4-diene
CID 11436785
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3-methyl-6-propyl-3,6-dihydro-2H-pyran
CID 101439979
3-methyl-5-methylsulfonyl-6-[(E)-pent-1-enyl]-3,6-dihydro-2H-pyran
CID 102217976

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran (CID 101439978) is (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran is C[C@@H]1C=C[C@@H](C)[C@H](CS(=O)C(C)(C)C)O1.
What is the InChIKey of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran?
The InChIKey is SEVQREDDZXMKRC-LCONVBBXSA-N. The full InChI is InChI=1S/C12H22O2S/c1-9-6-7-10(2)14-11(9)8-15(13)12(3,4)5/h6-7,9-11H,8H2,1-5H3/t9-,10-,11+,15?/m1/s1.
What are the key properties of (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran?
(2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran has a molecular weight of 230.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6R)-2-(tert-butylsulfinylmethyl)-3,6-dimethyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 101439978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).