6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide

C12H19NOS — CID 140993725

IUPAC6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide
SMILESCSC1(C(C)(C)C)C=CC=CC1C(N)=O
InChIInChI=1S/C12H19NOS/c1-11(2,3)12(15-4)8-6-5-7-9(12)10(13)14/h5-9H,1-4H3,(H2,13,14)
InChIKeyOPOYOWDYBFEJSG-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.36
Rot. Bonds2

About 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide

6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 140993725) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide
PubChem CID140993725
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide
SMILESCSC1(C(C)(C)C)C=CC=CC1C(N)=O
InChIInChI=1S/C12H19NOS/c1-11(2,3)12(15-4)8-6-5-7-9(12)10(13)14/h5-9H,1-4H3,(H2,13,14)
InChIKeyOPOYOWDYBFEJSG-UHFFFAOYSA-N
XLogP2.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide (CID 140993725) is 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide is CSC1(C(C)(C)C)C=CC=CC1C(N)=O.
What is the InChIKey of 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is OPOYOWDYBFEJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-11(2,3)12(15-4)8-6-5-7-9(12)10(13)14/h5-9H,1-4H3,(H2,13,14).
What are the key properties of 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide?
6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 225.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-6-methylsulfanylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 140993725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).