[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine

C11H22N2O2S2 — CID 63922455

IUPAC[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCCSCC2)CCCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O2S2/c12-9-11(3-1-8-17(14,15)10-11)13-4-2-6-16-7-5-13/h1-10,12H2
InChIKeySYQGQXSTYDXEQS-UHFFFAOYSA-N
MW278.44 g/mol
LogP0.33
Rot. Bonds2

About [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine

[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine (PubChem CID 63922455) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine
PubChem CID63922455
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine
SMILESNCC1(N2CCCSCC2)CCCS(=O)(=O)C1
InChIInChI=1S/C11H22N2O2S2/c12-9-11(3-1-8-17(14,15)10-11)13-4-2-6-16-7-5-13/h1-10,12H2
InChIKeySYQGQXSTYDXEQS-UHFFFAOYSA-N
XLogP0.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine?
The IUPAC name of [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine (CID 63922455) is [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine.
What is the SMILES notation for [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine?
The canonical SMILES for [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine is NCC1(N2CCCSCC2)CCCS(=O)(=O)C1.
What is the InChIKey of [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine?
The InChIKey is SYQGQXSTYDXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c12-9-11(3-1-8-17(14,15)10-11)13-4-2-6-16-7-5-13/h1-10,12H2.
What are the key properties of [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine?
[1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine has a molecular weight of 278.44 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-dioxo-3-(1,4-thiazepan-4-yl)thian-3-yl]methanamine is sourced from PubChem (CID 63922455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).