tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate

C10H17NO5S — CID 11807521

IUPACtert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCS(=O)(=O)CC1=O
InChIInChI=1S/C10H17NO5S/c1-10(2,3)16-9(13)11-7-4-5-17(14,15)6-8(7)12/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m0/s1
InChIKeyRJQRXKCRDWVGBQ-ZETCQYMHSA-N
MW263.31 g/mol
LogP0.27
Rot. Bonds1

About tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate

tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate (PubChem CID 11807521) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
PubChem CID11807521
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Nametert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCS(=O)(=O)CC1=O
InChIInChI=1S/C10H17NO5S/c1-10(2,3)16-9(13)11-7-4-5-17(14,15)6-8(7)12/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m0/s1
InChIKeyRJQRXKCRDWVGBQ-ZETCQYMHSA-N
XLogP0.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclohexane-1-carboxylic acid
CID 175562199
tert-butyl N-[(1R)-2-oxocyclopent-3-en-1-yl]carbamate
CID 100954112
tert-butyl N-[(3S,4R)-3-hydroxy-1,1-dioxothian-4-yl]carbamate
CID 178017060
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
tert-butyl N-(4-oxopyrrolidin-3-yl)carbamate
CID 84669461
tert-butyl N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 688318
tert-butyl N-[(3R,4R)-3-amino-1,1-dioxothian-4-yl]carbamate
CID 90939247
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
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tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
CID 155351163
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclopentane-1-carboxylic acid
CID 117272613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate (CID 11807521) is tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCS(=O)(=O)CC1=O.
What is the InChIKey of tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate?
The InChIKey is RJQRXKCRDWVGBQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-10(2,3)16-9(13)11-7-4-5-17(14,15)6-8(7)12/h7H,4-6H2,1-3H3,(H,11,13)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate?
tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate has a molecular weight of 263.31 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-1,1,3-trioxothian-4-yl]carbamate is sourced from PubChem (CID 11807521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).