6-(3,4-diaminothiolan-2-yl)hexan-2-one

C10H20N2OS — CID 71200818

IUPAC6-(3,4-diaminothiolan-2-yl)hexan-2-one
SMILESCC(=O)CCCCC1SCC(N)C1N
InChIInChI=1S/C10H20N2OS/c1-7(13)4-2-3-5-9-10(12)8(11)6-14-9/h8-10H,2-6,11-12H2,1H3
InChIKeyFQCZGPJAHXXXTI-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.91
Rot. Bonds5

About 6-(3,4-diaminothiolan-2-yl)hexan-2-one

6-(3,4-diaminothiolan-2-yl)hexan-2-one (PubChem CID 71200818) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 6-(3,4-diaminothiolan-2-yl)hexan-2-one.

Molecular Properties

Compound Name6-(3,4-diaminothiolan-2-yl)hexan-2-one
PubChem CID71200818
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name6-(3,4-diaminothiolan-2-yl)hexan-2-one
SMILESCC(=O)CCCCC1SCC(N)C1N
InChIInChI=1S/C10H20N2OS/c1-7(13)4-2-3-5-9-10(12)8(11)6-14-9/h8-10H,2-6,11-12H2,1H3
InChIKeyFQCZGPJAHXXXTI-UHFFFAOYSA-N
XLogP0.91
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diaminothiolan-2-yl)hexan-2-one?
The IUPAC name of 6-(3,4-diaminothiolan-2-yl)hexan-2-one (CID 71200818) is 6-(3,4-diaminothiolan-2-yl)hexan-2-one.
What is the SMILES notation for 6-(3,4-diaminothiolan-2-yl)hexan-2-one?
The canonical SMILES for 6-(3,4-diaminothiolan-2-yl)hexan-2-one is CC(=O)CCCCC1SCC(N)C1N.
What is the InChIKey of 6-(3,4-diaminothiolan-2-yl)hexan-2-one?
The InChIKey is FQCZGPJAHXXXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-7(13)4-2-3-5-9-10(12)8(11)6-14-9/h8-10H,2-6,11-12H2,1H3.
What are the key properties of 6-(3,4-diaminothiolan-2-yl)hexan-2-one?
6-(3,4-diaminothiolan-2-yl)hexan-2-one has a molecular weight of 216.35 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-diaminothiolan-2-yl)hexan-2-one is sourced from PubChem (CID 71200818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).