N-(1,1-dioxothian-3-ylidene)hydroxylamine

C5H9NO3S — CID 77013100

IUPACN-(1,1-dioxothian-3-ylidene)hydroxylamine
SMILESO=S1(=O)CCCC(=NO)C1
InChIInChI=1S/C5H9NO3S/c7-6-5-2-1-3-10(8,9)4-5/h7H,1-4H2
InChIKeyMCEIHNRBKCESCU-UHFFFAOYSA-N
MW163.20 g/mol
LogP0.03
Rot. Bonds

About N-(1,1-dioxothian-3-ylidene)hydroxylamine

N-(1,1-dioxothian-3-ylidene)hydroxylamine (PubChem CID 77013100) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-ylidene)hydroxylamine
PubChem CID77013100
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC NameN-(1,1-dioxothian-3-ylidene)hydroxylamine
SMILESO=S1(=O)CCCC(=NO)C1
InChIInChI=1S/C5H9NO3S/c7-6-5-2-1-3-10(8,9)4-5/h7H,1-4H2
InChIKeyMCEIHNRBKCESCU-UHFFFAOYSA-N
XLogP0.03
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-ylidene)hydroxylamine?
The IUPAC name of N-(1,1-dioxothian-3-ylidene)hydroxylamine (CID 77013100) is N-(1,1-dioxothian-3-ylidene)hydroxylamine.
What is the SMILES notation for N-(1,1-dioxothian-3-ylidene)hydroxylamine?
The canonical SMILES for N-(1,1-dioxothian-3-ylidene)hydroxylamine is O=S1(=O)CCCC(=NO)C1.
What is the InChIKey of N-(1,1-dioxothian-3-ylidene)hydroxylamine?
The InChIKey is MCEIHNRBKCESCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-6-5-2-1-3-10(8,9)4-5/h7H,1-4H2.
What are the key properties of N-(1,1-dioxothian-3-ylidene)hydroxylamine?
N-(1,1-dioxothian-3-ylidene)hydroxylamine has a molecular weight of 163.20 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-ylidene)hydroxylamine is sourced from PubChem (CID 77013100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).