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

C17H30S — CID 70989773

IUPAC3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
SMILESCCC(C)C1(C)C=CC(SC(C)(C)CC)C(C)=C1
InChIInChI=1S/C17H30S/c1-8-14(4)17(7)11-10-15(13(3)12-17)18-16(5,6)9-2/h10-12,14-15H,8-9H2,1-7H3
InChIKeyYRVFGTVOOONIGO-UHFFFAOYSA-N
MW266.49 g/mol
LogP5.85
Rot. Bonds5

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

3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene (PubChem CID 70989773) has the molecular formula C17H30S and a molecular weight of 266.49 g/mol. Its IUPAC name is 3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
PubChem CID70989773
Molecular FormulaC17H30S
Molecular Weight266.49 g/mol
Exact Mass266.21
IUPAC Name3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene
SMILESCCC(C)C1(C)C=CC(SC(C)(C)CC)C(C)=C1
InChIInChI=1S/C17H30S/c1-8-14(4)17(7)11-10-15(13(3)12-17)18-16(5,6)9-2/h10-12,14-15H,8-9H2,1-7H3
InChIKeyYRVFGTVOOONIGO-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.49
LogP ≤ 55.85
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-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
The IUPAC name of 3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene (CID 70989773) is 3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene.
What is the SMILES notation for 3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
The canonical SMILES for 3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene is CCC(C)C1(C)C=CC(SC(C)(C)CC)C(C)=C1.
What is the InChIKey of 3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
The InChIKey is YRVFGTVOOONIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S/c1-8-14(4)17(7)11-10-15(13(3)12-17)18-16(5,6)9-2/h10-12,14-15H,8-9H2,1-7H3.
What are the key properties of 3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene?
3-butan-2-yl-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene has a molecular weight of 266.49 g/mol, XLogP of 5.85, 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-1,3-dimethyl-6-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,4-diene is sourced from PubChem (CID 70989773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).