tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate

C10H20NO2S+ — CID 88744185

IUPACtert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate
SMILESC[S+]1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-8-5-6-14(4)7-8/h8H,5-7H2,1-4H3/p+1
InChIKeyGHFOLCMFKUUXLK-UHFFFAOYSA-O
MW218.34 g/mol
LogP1.53
Rot. Bonds1

About tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate

tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate (PubChem CID 88744185) has the molecular formula C10H20NO2S+ and a molecular weight of 218.34 g/mol. Its IUPAC name is tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate
PubChem CID88744185
Molecular FormulaC10H20NO2S+
Molecular Weight218.34 g/mol
Exact Mass218.12
IUPAC Nametert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate
SMILESC[S+]1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-8-5-6-14(4)7-8/h8H,5-7H2,1-4H3/p+1
InChIKeyGHFOLCMFKUUXLK-UHFFFAOYSA-O
XLogP1.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-Butyl N-Tetrahydrothiopyran-4-Ylcarbamate
CID 21088791
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tert-butyl N-((2S)-1-sulfanylpropan-2-yl)carbamate
CID 87476279
tert-butyl N-((2R)-1-sulfanylpropan-2-yl)carbamate
CID 91666833
tert-butyl N-[(2R)-1-sulfanylbutan-2-yl]carbamate
CID 91666834
S,S-Diacetyl-N-t-butoxycarbonyl-2-aminopropane-1,3-dithiol
CID 545671
tert-butyl N-(1-imino-1-oxo-1lambda6-thiolan-3-yl)carbamate
CID 138030764
Tert-butyl N-{2-[(2-aminoethyl)sulfanyl]ethyl}carbamate
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(S)-S-Ethyl 2-((tert-butoxycarbonyl)amino)propanethioate
CID 12968640
tert-Butyl (4-(methylthio)butyl)carbamate, >97%
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tert-butyl N-(1-methylsulfanylbut-3-yn-2-yl)carbamate
CID 123654393

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate (CID 88744185) is tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate is C[S+]1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate?
The InChIKey is GHFOLCMFKUUXLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO2S/c1-10(2,3)13-9(12)11-8-5-6-14(4)7-8/h8H,5-7H2,1-4H3/p+1.
What are the key properties of tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate?
tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate has a molecular weight of 218.34 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-methylthiolan-1-ium-3-yl)carbamate is sourced from PubChem (CID 88744185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).