(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate

C12H20O2S — CID 177097436

IUPAC(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate
SMILESCCC(C)C1(OC(C)=O)CC2CCC1S2
InChIInChI=1S/C12H20O2S/c1-4-8(2)12(14-9(3)13)7-10-5-6-11(12)15-10/h8,10-11H,4-7H2,1-3H3
InChIKeyWMIQERPERHYTBX-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.00
Rot. Bonds3

About (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate

(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate (PubChem CID 177097436) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate.

Molecular Properties

Compound Name(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate
PubChem CID177097436
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate
SMILESCCC(C)C1(OC(C)=O)CC2CCC1S2
InChIInChI=1S/C12H20O2S/c1-4-8(2)12(14-9(3)13)7-10-5-6-11(12)15-10/h8,10-11H,4-7H2,1-3H3
InChIKeyWMIQERPERHYTBX-UHFFFAOYSA-N
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(2-methylprop-1-enoxymethyl)-7-thiabicyclo[2.2.1]heptane
CID 176604069
[1-butan-2-yl-2-(oxiran-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 89090537
(1-amino-2-propylcyclopropyl) acetate
CID 174614626
CID 152785997
CID 152785997
2-(3-ethenoxypropyl)-2-ethyl-7-thiabicyclo[2.2.1]heptane
CID 176603943
[1-[(E)-3-methylpent-1-enyl]cyclohexyl] acetate
CID 118541075
diethyl 2-(2-acetyloxy-2-bicyclo[2.2.1]heptanyl)butanedioate
CID 15569706
2-butan-2-yl-2-methylcyclopropane-1-carboxylic acid
CID 62388831
[(1S,3R)-1-(3-oxopropyl)-3-propan-2-ylcyclopentyl] acetate
CID 170334184
2-ethyl-2-[3-[(E)-prop-1-enoxy]propyl]-7-thiabicyclo[2.2.1]heptane
CID 176605088
(1-propan-2-ylcyclopentyl) acetate
CID 58143154
(2-butan-2-yl-5-methoxy-2-adamantyl) 2-methylprop-2-enoate
CID 58734760

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate?
The IUPAC name of (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate (CID 177097436) is (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate.
What is the SMILES notation for (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate?
The canonical SMILES for (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate is CCC(C)C1(OC(C)=O)CC2CCC1S2.
What is the InChIKey of (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate?
The InChIKey is WMIQERPERHYTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-4-8(2)12(14-9(3)13)7-10-5-6-11(12)15-10/h8,10-11H,4-7H2,1-3H3.
What are the key properties of (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate?
(2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate has a molecular weight of 228.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-7-thiabicyclo[2.2.1]heptan-2-yl) acetate is sourced from PubChem (CID 177097436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).