5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran

C20H30S — CID 130306909

IUPAC5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran
SMILESCC(=C=C/C(C)=C(\C)C1=C(C)C=CC(C(C)C)S1)C(C)C
InChIInChI=1S/C20H30S/c1-13(2)15(5)9-10-16(6)18(8)20-17(7)11-12-19(21-20)14(3)4/h10-14,19H,1-8H3/b18-16+
InChIKeyHKMRYQNCPPZVNT-FBMGVBCBSA-N
MW302.53 g/mol
LogP6.68
Rot. Bonds4

About 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran

5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran (PubChem CID 130306909) has the molecular formula C20H30S and a molecular weight of 302.53 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran
PubChem CID130306909
Molecular FormulaC20H30S
Molecular Weight302.53 g/mol
Exact Mass302.21
IUPAC Name5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran
SMILESCC(=C=C/C(C)=C(\C)C1=C(C)C=CC(C(C)C)S1)C(C)C
InChIInChI=1S/C20H30S/c1-13(2)15(5)9-10-16(6)18(8)20-17(7)11-12-19(21-20)14(3)4/h10-14,19H,1-8H3/b18-16+
InChIKeyHKMRYQNCPPZVNT-FBMGVBCBSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.53
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran?
The IUPAC name of 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran (CID 130306909) is 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran.
What is the SMILES notation for 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran?
The canonical SMILES for 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran is CC(=C=C/C(C)=C(\C)C1=C(C)C=CC(C(C)C)S1)C(C)C.
What is the InChIKey of 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran?
The InChIKey is HKMRYQNCPPZVNT-FBMGVBCBSA-N. The full InChI is InChI=1S/C20H30S/c1-13(2)15(5)9-10-16(6)18(8)20-17(7)11-12-19(21-20)14(3)4/h10-14,19H,1-8H3/b18-16+.
What are the key properties of 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran?
5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran has a molecular weight of 302.53 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-6-[(2E)-3,6,7-trimethylocta-2,4,5-trien-2-yl]-2H-thiopyran is sourced from PubChem (CID 130306909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).