S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate

C18H23NO3S — CID 59543972

IUPACS-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
SMILESCC(=O)SC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C18H23NO3S/c1-14(20)23-18-10-7-17(8-11-18,9-12-18)19-16(21)22-13-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3,(H,19,21)
InChIKeyHXFYDTYAHHQEBX-UHFFFAOYSA-N
MW333.45 g/mol
LogP4.04
Rot. Bonds4

About S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate

S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate (PubChem CID 59543972) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
PubChem CID59543972
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC NameS-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate
SMILESCC(=O)SC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2
InChIInChI=1S/C18H23NO3S/c1-14(20)23-18-10-7-17(8-11-18,9-12-18)19-16(21)22-13-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3,(H,19,21)
InChIKeyHXFYDTYAHHQEBX-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
benzyl N-[4-(aminomethyl)-1-bicyclo[2.2.2]octanyl]carbamate;hydrochloride
CID 155387433
benzyl N-(4-amino-1-bicyclo[2.1.1]hexanyl)carbamate;hydrochloride
CID 54595568
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[4-(butan-2-ylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamate
CID 141121357
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]methyl]carbamate
CID 166000369
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
benzyl N-[(3S)-4-(4-bromophenyl)-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
CID 130431169
benzyl N-[(3R,5S)-3,5-difluoro-1-adamantyl]carbamate
CID 101010410
benzyl N-(5-carbamoyl-1-bicyclo[3.2.1]octanyl)carbamate;5-(phenylmethoxycarbonylamino)bicyclo[3.2.1]octane-1-carboxylic acid
CID 160751421

Frequently Asked Questions

What is the IUPAC name of S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate?
The IUPAC name of S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate (CID 59543972) is S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate.
What is the SMILES notation for S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate?
The canonical SMILES for S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate is CC(=O)SC12CCC(NC(=O)OCc3ccccc3)(CC1)CC2.
What is the InChIKey of S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate?
The InChIKey is HXFYDTYAHHQEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14(20)23-18-10-7-17(8-11-18,9-12-18)19-16(21)22-13-15-5-3-2-4-6-15/h2-6H,7-13H2,1H3,(H,19,21).
What are the key properties of S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate?
S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate has a molecular weight of 333.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(phenylmethoxycarbonylamino)-1-bicyclo[2.2.2]octanyl] ethanethioate is sourced from PubChem (CID 59543972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).