2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene

C11H18S — CID 143964346

IUPAC2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
SMILESCCC(C)(C)SC1=CCCC=C1
InChIInChI=1S/C11H18S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyKIZBLIUGGHXQTL-UHFFFAOYSA-N
MW182.33 g/mol
LogP4.14
Rot. Bonds3

About 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene

2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene (PubChem CID 143964346) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
PubChem CID143964346
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
SMILESCCC(C)(C)SC1=CCCC=C1
InChIInChI=1S/C11H18S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h6,8-9H,4-5,7H2,1-3H3
InChIKeyKIZBLIUGGHXQTL-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene (CID 143964346) is 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene is CCC(C)(C)SC1=CCCC=C1.
What is the InChIKey of 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is KIZBLIUGGHXQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-4-11(2,3)12-10-8-6-5-7-9-10/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 182.33 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 143964346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).