tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate

C9H19NO4S — CID 171922241

IUPACtert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CS(O)(O)C1
InChIInChI=1S/C9H19NO4S/c1-8(2,3)14-7(11)10-9(4)5-15(12,13)6-9/h12-13H,5-6H2,1-4H3,(H,10,11)
InChIKeyRRHDDHWUVYQULD-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.03
Rot. Bonds1

About tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate

tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate (PubChem CID 171922241) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate
PubChem CID171922241
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Nametert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate
SMILESCC1(NC(=O)OC(C)(C)C)CS(O)(O)C1
InChIInChI=1S/C9H19NO4S/c1-8(2,3)14-7(11)10-9(4)5-15(12,13)6-9/h12-13H,5-6H2,1-4H3,(H,10,11)
InChIKeyRRHDDHWUVYQULD-UHFFFAOYSA-N
XLogP2.03
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate 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

tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl N-(1-methyl-3-oxocyclopentyl)carbamate
CID 126970299
tert-butyl N-(3-methyl-1-sulfamoylazetidin-3-yl)carbamate
CID 167723970
tert-butyl N-[1-[(1,4-dimethylpiperidin-4-yl)carbamoyl]cyclopropyl]carbamate
CID 134435769
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
tert-butyl N-(3-methyl-5-oxopyrrolidin-3-yl)carbamate
CID 105467655
trans-(1R,2S)-1,2-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 155858395
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate (CID 171922241) is tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate is CC1(NC(=O)OC(C)(C)C)CS(O)(O)C1.
What is the InChIKey of tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate?
The InChIKey is RRHDDHWUVYQULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-8(2,3)14-7(11)10-9(4)5-15(12,13)6-9/h12-13H,5-6H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate?
tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate has a molecular weight of 237.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate is sourced from PubChem (CID 171922241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).