(5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene

C15H26S — CID 142057292

IUPAC(5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
SMILESCCC(C)(C)S[C@H]1C=CC=C(C(C)(C)C)C1
InChIInChI=1S/C15H26S/c1-7-15(5,6)16-13-10-8-9-12(11-13)14(2,3)4/h8-10,13H,7,11H2,1-6H3/t13-/m0/s1
InChIKeySQCMJOHTRBJILV-ZDUSSCGKSA-N
MW238.44 g/mol
LogP5.21
Rot. Bonds3

About (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene

(5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene (PubChem CID 142057292) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
PubChem CID142057292
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name(5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
SMILESCCC(C)(C)S[C@H]1C=CC=C(C(C)(C)C)C1
InChIInChI=1S/C15H26S/c1-7-15(5,6)16-13-10-8-9-12(11-13)14(2,3)4/h8-10,13H,7,11H2,1-6H3/t13-/m0/s1
InChIKeySQCMJOHTRBJILV-ZDUSSCGKSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The IUPAC name of (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene (CID 142057292) is (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The canonical SMILES for (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene is CCC(C)(C)S[C@H]1C=CC=C(C(C)(C)C)C1.
What is the InChIKey of (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
The InChIKey is SQCMJOHTRBJILV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26S/c1-7-15(5,6)16-13-10-8-9-12(11-13)14(2,3)4/h8-10,13H,7,11H2,1-6H3/t13-/m0/s1.
What are the key properties of (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene?
(5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene has a molecular weight of 238.44 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-tert-butyl-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene is sourced from PubChem (CID 142057292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).