tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate

C11H21NO5S — CID 58111684

IUPACtert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO5S/c1-10(2,3)17-9(13)12-8-11(14)4-6-18(15,16)7-5-11/h14H,4-8H2,1-3H3,(H,12,13)
InChIKeySOMURMXVLIJZIL-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.45
Rot. Bonds2

About tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate

tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate (PubChem CID 58111684) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate
PubChem CID58111684
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Nametert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO5S/c1-10(2,3)17-9(13)12-8-11(14)4-6-18(15,16)7-5-11/h14H,4-8H2,1-3H3,(H,12,13)
InChIKeySOMURMXVLIJZIL-UHFFFAOYSA-N
XLogP0.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate (CID 58111684) is tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate is CC(C)(C)OC(=O)NCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate?
The InChIKey is SOMURMXVLIJZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-10(2,3)17-9(13)12-8-11(14)4-6-18(15,16)7-5-11/h14H,4-8H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate?
tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate has a molecular weight of 279.36 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-hydroxy-1,1-dioxothian-4-yl)methyl]carbamate is sourced from PubChem (CID 58111684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).