4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide

C12H24O2S — CID 163870479

IUPAC4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide
SMILESC=S1(=O)CCCC(OC)(C(C)(C)C)CC1
InChIInChI=1S/C12H24O2S/c1-11(2,3)12(14-4)7-6-9-15(5,13)10-8-12/h5-10H2,1-4H3
InChIKeyXTXUCZZHEQSMKY-UHFFFAOYSA-N
MW232.39 g/mol
LogP2.32
Rot. Bonds1

About 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide

4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide (PubChem CID 163870479) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide.

Molecular Properties

Compound Name4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide
PubChem CID163870479
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Name4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide
SMILESC=S1(=O)CCCC(OC)(C(C)(C)C)CC1
InChIInChI=1S/C12H24O2S/c1-11(2,3)12(14-4)7-6-9-15(5,13)10-8-12/h5-10H2,1-4H3
InChIKeyXTXUCZZHEQSMKY-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-4-methoxy-1-prop-1-en-2-ylazepane
CID 163870481
(1-tert-butylcyclopentyl) acetate
CID 58430277
2-(1-tert-butylcyclohexyl)oxy-2-oxoacetic acid
CID 138968394
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
1-(4-tert-butyl-4-methoxypiperidin-1-yl)-2-hydroxyethanone
CID 166827927
2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde
CID 105476097
(1-tert-butylcyclopentyl) 2,3,3-trimethylbutanoate
CID 137432473
1-(4-hydroxy-1-methylidene-1-oxothian-4-yl)-2-methylpropan-1-one
CID 157112532
methyl 2,2-difluoro-2-(1-hydroxycyclopentyl)acetate
CID 131065671
(1-tert-butylcyclohexyl) (E)-but-2-enoate
CID 22051816
methyl 2-(3,3-dimethylcycloheptyl)-2-methylpropanoate
CID 144518048

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide?
The IUPAC name of 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide (CID 163870479) is 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide.
What is the SMILES notation for 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide?
The canonical SMILES for 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide is C=S1(=O)CCCC(OC)(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide?
The InChIKey is XTXUCZZHEQSMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-11(2,3)12(14-4)7-6-9-15(5,13)10-8-12/h5-10H2,1-4H3.
What are the key properties of 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide?
4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide has a molecular weight of 232.39 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-methoxy-1-methylidenethiepane 1-oxide is sourced from PubChem (CID 163870479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).