N-(1,1-dioxothietan-3-yl)thian-3-amine

C8H15NO2S2 — CID 115032985

IUPACN-(1,1-dioxothietan-3-yl)thian-3-amine
SMILESO=S1(=O)CC(NC2CCCSC2)C1
InChIInChI=1S/C8H15NO2S2/c10-13(11)5-8(6-13)9-7-2-1-3-12-4-7/h7-9H,1-6H2
InChIKeyFIELHRYEWMIWRF-UHFFFAOYSA-N
MW221.35 g/mol
LogP0.27
Rot. Bonds2

About N-(1,1-dioxothietan-3-yl)thian-3-amine

N-(1,1-dioxothietan-3-yl)thian-3-amine (PubChem CID 115032985) has the molecular formula C8H15NO2S2 and a molecular weight of 221.35 g/mol. Its IUPAC name is N-(1,1-dioxothietan-3-yl)thian-3-amine.

Molecular Properties

Compound NameN-(1,1-dioxothietan-3-yl)thian-3-amine
PubChem CID115032985
Molecular FormulaC8H15NO2S2
Molecular Weight221.35 g/mol
Exact Mass221.05
IUPAC NameN-(1,1-dioxothietan-3-yl)thian-3-amine
SMILESO=S1(=O)CC(NC2CCCSC2)C1
InChIInChI=1S/C8H15NO2S2/c10-13(11)5-8(6-13)9-7-2-1-3-12-4-7/h7-9H,1-6H2
InChIKeyFIELHRYEWMIWRF-UHFFFAOYSA-N
XLogP0.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothietan-3-yl)thian-3-amine?
The IUPAC name of N-(1,1-dioxothietan-3-yl)thian-3-amine (CID 115032985) is N-(1,1-dioxothietan-3-yl)thian-3-amine.
What is the SMILES notation for N-(1,1-dioxothietan-3-yl)thian-3-amine?
The canonical SMILES for N-(1,1-dioxothietan-3-yl)thian-3-amine is O=S1(=O)CC(NC2CCCSC2)C1.
What is the InChIKey of N-(1,1-dioxothietan-3-yl)thian-3-amine?
The InChIKey is FIELHRYEWMIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S2/c10-13(11)5-8(6-13)9-7-2-1-3-12-4-7/h7-9H,1-6H2.
What are the key properties of N-(1,1-dioxothietan-3-yl)thian-3-amine?
N-(1,1-dioxothietan-3-yl)thian-3-amine has a molecular weight of 221.35 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothietan-3-yl)thian-3-amine is sourced from PubChem (CID 115032985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).