6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol

C11H18OS — CID 142641797

IUPAC6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1(C)C=C(S)C=CC1O
InChIInChI=1S/C11H18OS/c1-10(2,3)11(4)7-8(13)5-6-9(11)12/h5-7,9,12-13H,1-4H3
InChIKeyJIEJKYFLUFVPKA-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.78
Rot. Bonds

About 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol

6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol (PubChem CID 142641797) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol
PubChem CID142641797
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1(C)C=C(S)C=CC1O
InChIInChI=1S/C11H18OS/c1-10(2,3)11(4)7-8(13)5-6-9(11)12/h5-7,9,12-13H,1-4H3
InChIKeyJIEJKYFLUFVPKA-UHFFFAOYSA-N
XLogP2.78
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol (CID 142641797) is 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol is CC(C)(C)C1(C)C=C(S)C=CC1O.
What is the InChIKey of 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol?
The InChIKey is JIEJKYFLUFVPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-10(2,3)11(4)7-8(13)5-6-9(11)12/h5-7,9,12-13H,1-4H3.
What are the key properties of 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol?
6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol has a molecular weight of 198.33 g/mol, XLogP of 2.78, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-6-methyl-4-sulfanylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 142641797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).