4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene

C11H20OS — CID 129143140

IUPAC4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene
SMILESCC=CC(C=CC)(SO)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-6-8-11(13-12,9-7-2)10(3,4)5/h6-9,12H,1-5H3
InChIKeyBMFZMYOCOYYZDB-UHFFFAOYSA-N
MW200.35 g/mol
LogP4.13
Rot. Bonds3

About 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene

4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene (PubChem CID 129143140) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene.

Molecular Properties

Compound Name4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene
PubChem CID129143140
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene
SMILESCC=CC(C=CC)(SO)C(C)(C)C
InChIInChI=1S/C11H20OS/c1-6-8-11(13-12,9-7-2)10(3,4)5/h6-9,12H,1-5H3
InChIKeyBMFZMYOCOYYZDB-UHFFFAOYSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene?
The IUPAC name of 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene (CID 129143140) is 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene.
What is the SMILES notation for 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene?
The canonical SMILES for 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene is CC=CC(C=CC)(SO)C(C)(C)C.
What is the InChIKey of 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene?
The InChIKey is BMFZMYOCOYYZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20OS/c1-6-8-11(13-12,9-7-2)10(3,4)5/h6-9,12H,1-5H3.
What are the key properties of 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene?
4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene has a molecular weight of 200.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-hydroxysulfanylhepta-2,5-diene is sourced from PubChem (CID 129143140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).