(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate

C16H22O2S — CID 113220488

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)Cc1ccsc1)C2
InChIInChI=1S/C16H22O2S/c1-15(2)12-4-6-16(15,3)13(9-12)18-14(17)8-11-5-7-19-10-11/h5,7,10,12-13H,4,6,8-9H2,1-3H3
InChIKeyXEAPTWAAPSQDQU-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.05
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate (PubChem CID 113220488) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate
PubChem CID113220488
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate
SMILESCC1(C)C2CCC1(C)C(OC(=O)Cc1ccsc1)C2
InChIInChI=1S/C16H22O2S/c1-15(2)12-4-6-16(15,3)13(9-12)18-14(17)8-11-5-7-19-10-11/h5,7,10,12-13H,4,6,8-9H2,1-3H3
InChIKeyXEAPTWAAPSQDQU-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 3-phenylpropanoate
CID 2832696
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263
[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylbutanoate
CID 91748871
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 3,4,4-trichlorobut-3-enoate
CID 7437772
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-(fluoromethyl)benzoate
CID 140866808

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate (CID 113220488) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate is CC1(C)C2CCC1(C)C(OC(=O)Cc1ccsc1)C2.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate?
The InChIKey is XEAPTWAAPSQDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-15(2)12-4-6-16(15,3)13(9-12)18-14(17)8-11-5-7-19-10-11/h5,7,10,12-13H,4,6,8-9H2,1-3H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate has a molecular weight of 278.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-thiophen-3-ylacetate is sourced from PubChem (CID 113220488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).