benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate

C18H25NO2S — CID 171936866

IUPACbenzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate
SMILESO=C(NCCC1CC2CCCC(C1)S2)OCc1ccccc1
InChIInChI=1S/C18H25NO2S/c20-18(21-13-14-5-2-1-3-6-14)19-10-9-15-11-16-7-4-8-17(12-15)22-16/h1-3,5-6,15-17H,4,7-13H2,(H,19,20)
InChIKeyTVMKPFGUWRKLOY-UHFFFAOYSA-N
MW319.47 g/mol
LogP4.37
Rot. Bonds5

About benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate

benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate (PubChem CID 171936866) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate
PubChem CID171936866
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Namebenzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate
SMILESO=C(NCCC1CC2CCCC(C1)S2)OCc1ccccc1
InChIInChI=1S/C18H25NO2S/c20-18(21-13-14-5-2-1-3-6-14)19-10-9-15-11-16-7-4-8-17(12-15)22-16/h1-3,5-6,15-17H,4,7-13H2,(H,19,20)
InChIKeyTVMKPFGUWRKLOY-UHFFFAOYSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate (CID 171936866) is benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate is O=C(NCCC1CC2CCCC(C1)S2)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate?
The InChIKey is TVMKPFGUWRKLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c20-18(21-13-14-5-2-1-3-6-14)19-10-9-15-11-16-7-4-8-17(12-15)22-16/h1-3,5-6,15-17H,4,7-13H2,(H,19,20).
What are the key properties of benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate?
benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate has a molecular weight of 319.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate is sourced from PubChem (CID 171936866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).