2-methyl-1,1-dioxothian-4-amine

C6H13NO2S — CID 59657963

IUPAC2-methyl-1,1-dioxothian-4-amine
SMILESCC1CC(N)CCS1(=O)=O
InChIInChI=1S/C6H13NO2S/c1-5-4-6(7)2-3-10(5,8)9/h5-6H,2-4,7H2,1H3
InChIKeyHIJDEVKEEJKWST-UHFFFAOYSA-N
MW163.24 g/mol
LogP-0.09
Rot. Bonds

About 2-methyl-1,1-dioxothian-4-amine

2-methyl-1,1-dioxothian-4-amine (PubChem CID 59657963) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 2-methyl-1,1-dioxothian-4-amine.

Molecular Properties

Compound Name2-methyl-1,1-dioxothian-4-amine
PubChem CID59657963
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name2-methyl-1,1-dioxothian-4-amine
SMILESCC1CC(N)CCS1(=O)=O
InChIInChI=1S/C6H13NO2S/c1-5-4-6(7)2-3-10(5,8)9/h5-6H,2-4,7H2,1H3
InChIKeyHIJDEVKEEJKWST-UHFFFAOYSA-N
XLogP-0.09
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxothian-4-amine?
The IUPAC name of 2-methyl-1,1-dioxothian-4-amine (CID 59657963) is 2-methyl-1,1-dioxothian-4-amine.
What is the SMILES notation for 2-methyl-1,1-dioxothian-4-amine?
The canonical SMILES for 2-methyl-1,1-dioxothian-4-amine is CC1CC(N)CCS1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxothian-4-amine?
The InChIKey is HIJDEVKEEJKWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-5-4-6(7)2-3-10(5,8)9/h5-6H,2-4,7H2,1H3.
What are the key properties of 2-methyl-1,1-dioxothian-4-amine?
2-methyl-1,1-dioxothian-4-amine has a molecular weight of 163.24 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxothian-4-amine is sourced from PubChem (CID 59657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).