5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran

C12H22S — CID 177334040

IUPAC5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran
SMILESCCC1=C(C(C)C)C(C)(C)CSC1
InChIInChI=1S/C12H22S/c1-6-10-7-13-8-12(4,5)11(10)9(2)3/h9H,6-8H2,1-5H3
InChIKeyNKJSHCWHPYXQTK-UHFFFAOYSA-N
MW198.37 g/mol
LogP4.12
Rot. Bonds2

About 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran

5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran (PubChem CID 177334040) has the molecular formula C12H22S and a molecular weight of 198.37 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran
PubChem CID177334040
Molecular FormulaC12H22S
Molecular Weight198.37 g/mol
Exact Mass198.14
IUPAC Name5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran
SMILESCCC1=C(C(C)C)C(C)(C)CSC1
InChIInChI=1S/C12H22S/c1-6-10-7-13-8-12(4,5)11(10)9(2)3/h9H,6-8H2,1-5H3
InChIKeyNKJSHCWHPYXQTK-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.37
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 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
The IUPAC name of 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran (CID 177334040) is 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
The canonical SMILES for 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran is CCC1=C(C(C)C)C(C)(C)CSC1.
What is the InChIKey of 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
The InChIKey is NKJSHCWHPYXQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S/c1-6-10-7-13-8-12(4,5)11(10)9(2)3/h9H,6-8H2,1-5H3.
What are the key properties of 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran has a molecular weight of 198.37 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran is sourced from PubChem (CID 177334040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).