(1,1-dioxothian-4-yl)methanamine

C6H13NO2S — CID 47000752

IUPAC(1,1-dioxothian-4-yl)methanamine
SMILESNCC1CCS(=O)(=O)CC1
InChIInChI=1S/C6H13NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-5,7H2
InChIKeyPYWSWTFWUWSPKT-UHFFFAOYSA-N
MW163.24 g/mol
LogP-0.23
Rot. Bonds1

About (1,1-dioxothian-4-yl)methanamine

(1,1-dioxothian-4-yl)methanamine (PubChem CID 47000752) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)methanamine.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)methanamine
PubChem CID47000752
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(1,1-dioxothian-4-yl)methanamine
SMILESNCC1CCS(=O)(=O)CC1
InChIInChI=1S/C6H13NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-5,7H2
InChIKeyPYWSWTFWUWSPKT-UHFFFAOYSA-N
XLogP-0.23
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)methanamine?
The IUPAC name of (1,1-dioxothian-4-yl)methanamine (CID 47000752) is (1,1-dioxothian-4-yl)methanamine.
What is the SMILES notation for (1,1-dioxothian-4-yl)methanamine?
The canonical SMILES for (1,1-dioxothian-4-yl)methanamine is NCC1CCS(=O)(=O)CC1.
What is the InChIKey of (1,1-dioxothian-4-yl)methanamine?
The InChIKey is PYWSWTFWUWSPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c7-5-6-1-3-10(8,9)4-2-6/h6H,1-5,7H2.
What are the key properties of (1,1-dioxothian-4-yl)methanamine?
(1,1-dioxothian-4-yl)methanamine has a molecular weight of 163.24 g/mol, XLogP of -0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)methanamine is sourced from PubChem (CID 47000752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).