1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine

C9H18N2O2S2 — CID 62694304

IUPAC1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCCSCC1
InChIInChI=1S/C9H18N2O2S2/c10-8-6-15(12,13)7-9(8)11-2-1-4-14-5-3-11/h8-9H,1-7,10H2
InChIKeyZQMJPDTVZJSLIG-UHFFFAOYSA-N
MW250.39 g/mol
LogP-0.45
Rot. Bonds1

About 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine

1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine (PubChem CID 62694304) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine
PubChem CID62694304
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine
SMILESNC1CS(=O)(=O)CC1N1CCCSCC1
InChIInChI=1S/C9H18N2O2S2/c10-8-6-15(12,13)7-9(8)11-2-1-4-14-5-3-11/h8-9H,1-7,10H2
InChIKeyZQMJPDTVZJSLIG-UHFFFAOYSA-N
XLogP-0.45
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine (CID 62694304) is 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine is NC1CS(=O)(=O)CC1N1CCCSCC1.
What is the InChIKey of 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine?
The InChIKey is ZQMJPDTVZJSLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c10-8-6-15(12,13)7-9(8)11-2-1-4-14-5-3-11/h8-9H,1-7,10H2.
What are the key properties of 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine?
1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine has a molecular weight of 250.39 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-4-(1,4-thiazepan-4-yl)thiolan-3-amine is sourced from PubChem (CID 62694304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).