(3-ethoxy-1,1-dioxothian-3-yl)methanamine

C8H17NO3S — CID 66071537

IUPAC(3-ethoxy-1,1-dioxothian-3-yl)methanamine
SMILESCCOC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C8H17NO3S/c1-2-12-8(6-9)4-3-5-13(10,11)7-8/h2-7,9H2,1H3
InChIKeyKGUFMAJCPQTMKZ-UHFFFAOYSA-N
MW207.29 g/mol
LogP-0.07
Rot. Bonds3

About (3-ethoxy-1,1-dioxothian-3-yl)methanamine

(3-ethoxy-1,1-dioxothian-3-yl)methanamine (PubChem CID 66071537) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (3-ethoxy-1,1-dioxothian-3-yl)methanamine.

Molecular Properties

Compound Name(3-ethoxy-1,1-dioxothian-3-yl)methanamine
PubChem CID66071537
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(3-ethoxy-1,1-dioxothian-3-yl)methanamine
SMILESCCOC1(CN)CCCS(=O)(=O)C1
InChIInChI=1S/C8H17NO3S/c1-2-12-8(6-9)4-3-5-13(10,11)7-8/h2-7,9H2,1H3
InChIKeyKGUFMAJCPQTMKZ-UHFFFAOYSA-N
XLogP-0.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-1,1-dioxothian-3-yl)methanamine?
The IUPAC name of (3-ethoxy-1,1-dioxothian-3-yl)methanamine (CID 66071537) is (3-ethoxy-1,1-dioxothian-3-yl)methanamine.
What is the SMILES notation for (3-ethoxy-1,1-dioxothian-3-yl)methanamine?
The canonical SMILES for (3-ethoxy-1,1-dioxothian-3-yl)methanamine is CCOC1(CN)CCCS(=O)(=O)C1.
What is the InChIKey of (3-ethoxy-1,1-dioxothian-3-yl)methanamine?
The InChIKey is KGUFMAJCPQTMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-12-8(6-9)4-3-5-13(10,11)7-8/h2-7,9H2,1H3.
What are the key properties of (3-ethoxy-1,1-dioxothian-3-yl)methanamine?
(3-ethoxy-1,1-dioxothian-3-yl)methanamine has a molecular weight of 207.29 g/mol, XLogP of -0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-1,1-dioxothian-3-yl)methanamine is sourced from PubChem (CID 66071537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).