tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate

C11H19NO3S2 — CID 10850172

IUPACtert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C1SCCCS1
InChIInChI=1S/C11H19NO3S2/c1-11(2,3)15-10(14)12-7-8(13)9-16-5-4-6-17-9/h9H,4-7H2,1-3H3,(H,12,14)
InChIKeyCTZLBFCASITSML-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.28
Rot. Bonds3

About tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate

tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate (PubChem CID 10850172) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate
PubChem CID10850172
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Nametert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)C1SCCCS1
InChIInChI=1S/C11H19NO3S2/c1-11(2,3)15-10(14)12-7-8(13)9-16-5-4-6-17-9/h9H,4-7H2,1-3H3,(H,12,14)
InChIKeyCTZLBFCASITSML-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate (CID 10850172) is tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)C1SCCCS1.
What is the InChIKey of tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate?
The InChIKey is CTZLBFCASITSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-11(2,3)15-10(14)12-7-8(13)9-16-5-4-6-17-9/h9H,4-7H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate?
tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate has a molecular weight of 277.41 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,3-dithian-2-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 10850172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).