2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

C14H22OS2 — CID 10445856

IUPAC2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(CSC)C=CC=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H22OS2/c1-13(2,3)11-7-6-8-14(9-16-4,10-17-5)12(11)15/h6-8H,9-10H2,1-5H3
InChIKeyJNWPHAUOAVGZHC-UHFFFAOYSA-N
MW270.46 g/mol
LogP3.81
Rot. Bonds4

About 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one

2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 10445856) has the molecular formula C14H22OS2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID10445856
Molecular FormulaC14H22OS2
Molecular Weight270.46 g/mol
Exact Mass270.11
IUPAC Name2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCSCC1(CSC)C=CC=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H22OS2/c1-13(2,3)11-7-6-8-14(9-16-4,10-17-5)12(11)15/h6-8H,9-10H2,1-5H3
InChIKeyJNWPHAUOAVGZHC-UHFFFAOYSA-N
XLogP3.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 10445856) is 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CSCC1(CSC)C=CC=C(C(C)(C)C)C1=O.
What is the InChIKey of 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is JNWPHAUOAVGZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS2/c1-13(2,3)11-7-6-8-14(9-16-4,10-17-5)12(11)15/h6-8H,9-10H2,1-5H3.
What are the key properties of 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 270.46 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6,6-bis(methylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10445856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).