4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol

C24H30ClNO4S — CID 70113780

IUPAC4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(CN1CC2CSCC(C1)C2O)OCc1ccccc1.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25NO2S.C7H5ClO2/c1-13(20-10-14-5-3-2-4-6-14)7-18-8-15-11-21-12-16(9-18)17(15)19;8-6-3-1-5(2-4-6)7(9)10/h2-6,13,15-17,19H,7-12H2,1H3;1-4H,(H,9,10)
InChIKeyTVNBPHAUMWXTOB-UHFFFAOYSA-N
MW464.03 g/mol
LogP4.29
Rot. Bonds6

About 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol

4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 70113780) has the molecular formula C24H30ClNO4S and a molecular weight of 464.03 g/mol. Its IUPAC name is 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol
PubChem CID70113780
Molecular FormulaC24H30ClNO4S
Molecular Weight464.03 g/mol
Exact Mass463.16
IUPAC Name4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol
SMILESCC(CN1CC2CSCC(C1)C2O)OCc1ccccc1.O=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25NO2S.C7H5ClO2/c1-13(20-10-14-5-3-2-4-6-14)7-18-8-15-11-21-12-16(9-18)17(15)19;8-6-3-1-5(2-4-6)7(9)10/h2-6,13,15-17,19H,7-12H2,1H3;1-4H,(H,9,10)
InChIKeyTVNBPHAUMWXTOB-UHFFFAOYSA-N
XLogP4.29
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol (CID 70113780) is 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol is CC(CN1CC2CSCC(C1)C2O)OCc1ccccc1.O=C(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is TVNBPHAUMWXTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S.C7H5ClO2/c1-13(20-10-14-5-3-2-4-6-14)7-18-8-15-11-21-12-16(9-18)17(15)19;8-6-3-1-5(2-4-6)7(9)10/h2-6,13,15-17,19H,7-12H2,1H3;1-4H,(H,9,10).
What are the key properties of 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol?
4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 464.03 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobenzoic acid;7-(2-phenylmethoxypropyl)-3-thia-7-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 70113780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).