benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate

C17H23NO4S — CID 171936859

IUPACbenzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
SMILESO=C(NCCC1CC2CCC(C1)S2(=O)=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c19-17(22-12-13-4-2-1-3-5-13)18-9-8-14-10-15-6-7-16(11-14)23(15,20)21/h1-5,14-16H,6-12H2,(H,18,19)
InChIKeyWRWMNMRKSNNEAG-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.66
Rot. Bonds5

About benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate

benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate (PubChem CID 171936859) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
PubChem CID171936859
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namebenzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
SMILESO=C(NCCC1CC2CCC(C1)S2(=O)=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4S/c19-17(22-12-13-4-2-1-3-5-13)18-9-8-14-10-15-6-7-16(11-14)23(15,20)21/h1-5,14-16H,6-12H2,(H,18,19)
InChIKeyWRWMNMRKSNNEAG-UHFFFAOYSA-N
XLogP2.66
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-phenylpropyl N-(2-cyclopentylethyl)carbamate
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benzyl N-[2-(tetrazolidin-5-yl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate?
The IUPAC name of benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate (CID 171936859) is benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate?
The canonical SMILES for benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate is O=C(NCCC1CC2CCC(C1)S2(=O)=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate?
The InChIKey is WRWMNMRKSNNEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c19-17(22-12-13-4-2-1-3-5-13)18-9-8-14-10-15-6-7-16(11-14)23(15,20)21/h1-5,14-16H,6-12H2,(H,18,19).
What are the key properties of benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate?
benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate has a molecular weight of 337.44 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate is sourced from PubChem (CID 171936859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).