4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide

C29H52O4S — CID 157085593

IUPAC4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide
SMILESC=CC1(C(C)C)CCOC1.C=CC1(C(C)C)CCOCC1.C=CC1(C(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O2S.C10H18O.C9H16O/c1-4-10(9(2)3)5-7-13(11,12)8-6-10;1-4-10(9(2)3)5-7-11-8-6-10;1-4-9(8(2)3)5-6-10-7-9/h4,9H,1,5-8H2,2-3H3;4,9H,1,5-8H2,2-3H3;4,8H,1,5-7H2,2-3H3
InChIKeyAEAWYNPZZGYLJK-UHFFFAOYSA-N
MW496.80 g/mol
LogP6.88
Rot. Bonds6

About 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide

4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide (PubChem CID 157085593) has the molecular formula C29H52O4S and a molecular weight of 496.80 g/mol. Its IUPAC name is 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide.

Molecular Properties

Compound Name4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide
PubChem CID157085593
Molecular FormulaC29H52O4S
Molecular Weight496.80 g/mol
Exact Mass496.36
IUPAC Name4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide
SMILESC=CC1(C(C)C)CCOC1.C=CC1(C(C)C)CCOCC1.C=CC1(C(C)C)CCS(=O)(=O)CC1
InChIInChI=1S/C10H18O2S.C10H18O.C9H16O/c1-4-10(9(2)3)5-7-13(11,12)8-6-10;1-4-10(9(2)3)5-7-11-8-6-10;1-4-9(8(2)3)5-6-10-7-9/h4,9H,1,5-8H2,2-3H3;4,9H,1,5-8H2,2-3H3;4,8H,1,5-7H2,2-3H3
InChIKeyAEAWYNPZZGYLJK-UHFFFAOYSA-N
XLogP6.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butyloxane;3-tert-butyloxolane;4-tert-butylthiane 1,1-dioxide
CID 159218360

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide?
The IUPAC name of 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide (CID 157085593) is 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide.
What is the SMILES notation for 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide?
The canonical SMILES for 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide is C=CC1(C(C)C)CCOC1.C=CC1(C(C)C)CCOCC1.C=CC1(C(C)C)CCS(=O)(=O)CC1.
What is the InChIKey of 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide?
The InChIKey is AEAWYNPZZGYLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S.C10H18O.C9H16O/c1-4-10(9(2)3)5-7-13(11,12)8-6-10;1-4-10(9(2)3)5-7-11-8-6-10;1-4-9(8(2)3)5-6-10-7-9/h4,9H,1,5-8H2,2-3H3;4,9H,1,5-8H2,2-3H3;4,8H,1,5-7H2,2-3H3.
What are the key properties of 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide?
4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide has a molecular weight of 496.80 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4-propan-2-yloxane;3-ethenyl-3-propan-2-yloxolane;4-ethenyl-4-propan-2-ylthiane 1,1-dioxide is sourced from PubChem (CID 157085593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).