3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine

C6H13NO3S2 — CID 142784255

IUPAC3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine
SMILESCSCC1CC(N)COS1(=O)=O
InChIInChI=1S/C6H13NO3S2/c1-11-4-6-2-5(7)3-10-12(6,8)9/h5-6H,2-4,7H2,1H3
InChIKeyLCIVBNFGZRIURZ-UHFFFAOYSA-N
MW211.31 g/mol
LogP-0.20
Rot. Bonds2

About 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine

3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine (PubChem CID 142784255) has the molecular formula C6H13NO3S2 and a molecular weight of 211.31 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine
PubChem CID142784255
Molecular FormulaC6H13NO3S2
Molecular Weight211.31 g/mol
Exact Mass211.03
IUPAC Name3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine
SMILESCSCC1CC(N)COS1(=O)=O
InChIInChI=1S/C6H13NO3S2/c1-11-4-6-2-5(7)3-10-12(6,8)9/h5-6H,2-4,7H2,1H3
InChIKeyLCIVBNFGZRIURZ-UHFFFAOYSA-N
XLogP-0.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine 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

(4R)-2,2-dioxooxathiolan-4-amine
CID 131187842
3-(methoxymethyl)oxathietane 2,2-dioxide;trifluoro(methoxy)methane
CID 18924374
3-(methylsulfanylmethyl)cyclobutan-1-ol
CID 155820622
acetic acid;methylsulfanylmethylcyclopropane
CID 161126326
5-ethyloxolan-3-amine
CID 89032290
bis(3-methyl-2,2-dioxooxathiolan-4-yl) butane-1,4-disulfonate
CID 155383838
(2,2-dioxooxathiolan-3-yl)methanol
CID 154005976
8-(1-methylsulfanylpropan-2-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 112704244
1-amino-4-(methylsulfanylmethyl)cyclohexane-1-carbonitrile
CID 130762628
(4R)-4-(methylsulfanylmethyl)-1,3-oxazolidine
CID 150896334
methylsulfanylmethylcyclohexane;propane
CID 90890228
(3S,5S)-5-(methoxymethyl)oxolan-3-amine
CID 131220331

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine?
The IUPAC name of 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine (CID 142784255) is 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine.
What is the SMILES notation for 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine?
The canonical SMILES for 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine is CSCC1CC(N)COS1(=O)=O.
What is the InChIKey of 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine?
The InChIKey is LCIVBNFGZRIURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3S2/c1-11-4-6-2-5(7)3-10-12(6,8)9/h5-6H,2-4,7H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine?
3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine has a molecular weight of 211.31 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-2,2-dioxooxathian-5-amine is sourced from PubChem (CID 142784255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).