3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene

C16H28S — CID 71020851

IUPAC3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
SMILESCCC(C)C1(C)C=CC(SC(C)(C)CC)C=C1
InChIInChI=1S/C16H28S/c1-7-13(3)16(6)11-9-14(10-12-16)17-15(4,5)8-2/h9-14H,7-8H2,1-6H3
InChIKeyBWDTVFBDGBYPOA-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.46
Rot. Bonds5

About 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene

3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene (PubChem CID 71020851) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
PubChem CID71020851
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
SMILESCCC(C)C1(C)C=CC(SC(C)(C)CC)C=C1
InChIInChI=1S/C16H28S/c1-7-13(3)16(6)11-9-14(10-12-16)17-15(4,5)8-2/h9-14H,7-8H2,1-6H3
InChIKeyBWDTVFBDGBYPOA-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.46
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 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
The IUPAC name of 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene (CID 71020851) is 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene is CCC(C)C1(C)C=CC(SC(C)(C)CC)C=C1.
What is the InChIKey of 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
The InChIKey is BWDTVFBDGBYPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-7-13(3)16(6)11-9-14(10-12-16)17-15(4,5)8-2/h9-14H,7-8H2,1-6H3.
What are the key properties of 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene has a molecular weight of 252.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-3-methyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene is sourced from PubChem (CID 71020851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).