benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate

C15H22N2O4S — CID 110721025

IUPACbenzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate
SMILESO=C(NCCCN1CCCCS1(=O)=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4S/c18-15(21-13-14-7-2-1-3-8-14)16-9-6-11-17-10-4-5-12-22(17,19)20/h1-3,7-8H,4-6,9-13H2,(H,16,18)
InChIKeyOIOSLKYIJWOWIE-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.73
Rot. Bonds6

About benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate

benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate (PubChem CID 110721025) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate
PubChem CID110721025
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Namebenzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate
SMILESO=C(NCCCN1CCCCS1(=O)=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O4S/c18-15(21-13-14-7-2-1-3-8-14)16-9-6-11-17-10-4-5-12-22(17,19)20/h1-3,7-8H,4-6,9-13H2,(H,16,18)
InChIKeyOIOSLKYIJWOWIE-UHFFFAOYSA-N
XLogP1.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate?
The IUPAC name of benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate (CID 110721025) is benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate?
The canonical SMILES for benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate is O=C(NCCCN1CCCCS1(=O)=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate?
The InChIKey is OIOSLKYIJWOWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c18-15(21-13-14-7-2-1-3-8-14)16-9-6-11-17-10-4-5-12-22(17,19)20/h1-3,7-8H,4-6,9-13H2,(H,16,18).
What are the key properties of benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate?
benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate has a molecular weight of 326.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1,1-dioxothiazinan-2-yl)propyl]carbamate is sourced from PubChem (CID 110721025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).