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

C14H28S — CID 177334039

IUPACethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran
SMILESCC.CCC1=C(C(C)C)C(C)(C)CSC1
InChIInChI=1S/C12H22S.C2H6/c1-6-10-7-13-8-12(4,5)11(10)9(2)3;1-2/h9H,6-8H2,1-5H3;1-2H3
InChIKeyLFEZVIYQQIFUIA-UHFFFAOYSA-N
MW228.44 g/mol
LogP5.15
Rot. Bonds2

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

ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran (PubChem CID 177334039) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran.

Molecular Properties

Compound Nameethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran
PubChem CID177334039
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Nameethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran
SMILESCC.CCC1=C(C(C)C)C(C)(C)CSC1
InChIInChI=1S/C12H22S.C2H6/c1-6-10-7-13-8-12(4,5)11(10)9(2)3;1-2/h9H,6-8H2,1-5H3;1-2H3
InChIKeyLFEZVIYQQIFUIA-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.44
LogP ≤ 55.15
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 ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
The IUPAC name of ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran (CID 177334039) is ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran.
What is the SMILES notation for ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
The canonical SMILES for ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran is CC.CCC1=C(C(C)C)C(C)(C)CSC1.
What is the InChIKey of ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
The InChIKey is LFEZVIYQQIFUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22S.C2H6/c1-6-10-7-13-8-12(4,5)11(10)9(2)3;1-2/h9H,6-8H2,1-5H3;1-2H3.
What are the key properties of ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran?
ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran has a molecular weight of 228.44 g/mol, XLogP of 5.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-3,3-dimethyl-4-propan-2-yl-2,6-dihydrothiopyran is sourced from PubChem (CID 177334039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).