cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene

C18H33NO2S — CID 145031268

IUPACcyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene
SMILESC1CCCC1.CN.Cc1csc2c1CC(C)(C)CC2.O=CO
InChIInChI=1S/C11H16S.C5H10.CH5N.CH2O2/c1-8-7-12-10-4-5-11(2,3)6-9(8)10;1-2-4-5-3-1;1-2;2-1-3/h7H,4-6H2,1-3H3;1-5H2;2H2,1H3;1H,(H,2,3)
InChIKeyGOEIEFWCNPXLAO-UHFFFAOYSA-N
MW327.53 g/mol
LogP4.80
Rot. Bonds

About cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene

cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene (PubChem CID 145031268) has the molecular formula C18H33NO2S and a molecular weight of 327.53 g/mol. Its IUPAC name is cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene.

Molecular Properties

Compound Namecyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene
PubChem CID145031268
Molecular FormulaC18H33NO2S
Molecular Weight327.53 g/mol
Exact Mass327.22
IUPAC Namecyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene
SMILESC1CCCC1.CN.Cc1csc2c1CC(C)(C)CC2.O=CO
InChIInChI=1S/C11H16S.C5H10.CH5N.CH2O2/c1-8-7-12-10-4-5-11(2,3)6-9(8)10;1-2-4-5-3-1;1-2;2-1-3/h7H,4-6H2,1-3H3;1-5H2;2H2,1H3;1H,(H,2,3)
InChIKeyGOEIEFWCNPXLAO-UHFFFAOYSA-N
XLogP4.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene?
The IUPAC name of cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene (CID 145031268) is cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene.
What is the SMILES notation for cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene?
The canonical SMILES for cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene is C1CCCC1.CN.Cc1csc2c1CC(C)(C)CC2.O=CO.
What is the InChIKey of cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene?
The InChIKey is GOEIEFWCNPXLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S.C5H10.CH5N.CH2O2/c1-8-7-12-10-4-5-11(2,3)6-9(8)10;1-2-4-5-3-1;1-2;2-1-3/h7H,4-6H2,1-3H3;1-5H2;2H2,1H3;1H,(H,2,3).
What are the key properties of cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene?
cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene has a molecular weight of 327.53 g/mol, XLogP of 4.80, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane;formic acid;methanamine;3,5,5-trimethyl-6,7-dihydro-4H-1-benzothiophene is sourced from PubChem (CID 145031268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).