2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran

C12H22S — CID 166935931

IUPAC2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran
SMILESCC(C)C1C=CCC(C(C)(C)C)S1
InChIInChI=1S/C12H22S/c1-9(2)10-7-6-8-11(13-10)12(3,4)5/h6-7,9-11H,8H2,1-5H3
InChIKeyTZCJMDOHXVBDKN-UHFFFAOYSA-N
MW198.38 g/mol
LogP4.12
Rot. Bonds1

About 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran

2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran (PubChem CID 166935931) has the molecular formula C12H22S and a molecular weight of 198.38 g/mol. Its IUPAC name is 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran.

Molecular Properties

Compound Name2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran
PubChem CID166935931
Molecular FormulaC12H22S
Molecular Weight198.38 g/mol
Exact Mass198.14
IUPAC Name2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran
SMILESCC(C)C1C=CCC(C(C)(C)C)S1
InChIInChI=1S/C12H22S/c1-9(2)10-7-6-8-11(13-10)12(3,4)5/h6-7,9-11H,8H2,1-5H3
InChIKeyTZCJMDOHXVBDKN-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran?
The IUPAC name of 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran (CID 166935931) is 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran.
What is the SMILES notation for 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran?
The canonical SMILES for 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran is CC(C)C1C=CCC(C(C)(C)C)S1.
What is the InChIKey of 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran?
The InChIKey is TZCJMDOHXVBDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-9(2)10-7-6-8-11(13-10)12(3,4)5/h6-7,9-11H,8H2,1-5H3.
What are the key properties of 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran?
2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran has a molecular weight of 198.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-propan-2-yl-3,6-dihydro-2H-thiopyran is sourced from PubChem (CID 166935931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).