3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene

C16H28S — CID 71137591

IUPAC3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=CC(C)C1SC(C)(C)C
InChIInChI=1S/C16H28S/c1-11-9-13(15(3,4)5)10-12(2)14(11)17-16(6,7)8/h9-11,14H,1-8H3
InChIKeyTXNKURUAFAWIMH-UHFFFAOYSA-N
MW252.47 g/mol
LogP5.46
Rot. Bonds1

About 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene

3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene (PubChem CID 71137591) has the molecular formula C16H28S and a molecular weight of 252.47 g/mol. Its IUPAC name is 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
PubChem CID71137591
Molecular FormulaC16H28S
Molecular Weight252.47 g/mol
Exact Mass252.19
IUPAC Name3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CC(C(C)(C)C)=CC(C)C1SC(C)(C)C
InChIInChI=1S/C16H28S/c1-11-9-13(15(3,4)5)10-12(2)14(11)17-16(6,7)8/h9-11,14H,1-8H3
InChIKeyTXNKURUAFAWIMH-UHFFFAOYSA-N
XLogP5.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.47
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene (CID 71137591) is 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene is CC1=CC(C(C)(C)C)=CC(C)C1SC(C)(C)C.
What is the InChIKey of 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
The InChIKey is TXNKURUAFAWIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28S/c1-11-9-13(15(3,4)5)10-12(2)14(11)17-16(6,7)8/h9-11,14H,1-8H3.
What are the key properties of 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene?
3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene has a molecular weight of 252.47 g/mol, XLogP of 5.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-tert-butylsulfanyl-1,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 71137591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).