N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine

C7H13NO3S — CID 169259013

IUPACN-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine
SMILESCC1(C)C(=NO)CCCS1(=O)=O
InChIInChI=1S/C7H13NO3S/c1-7(2)6(8-9)4-3-5-12(7,10)11/h9H,3-5H2,1-2H3
InChIKeySTXHGSVELULCGW-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.80
Rot. Bonds

About N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine

N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine (PubChem CID 169259013) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine
PubChem CID169259013
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC NameN-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine
SMILESCC1(C)C(=NO)CCCS1(=O)=O
InChIInChI=1S/C7H13NO3S/c1-7(2)6(8-9)4-3-5-12(7,10)11/h9H,3-5H2,1-2H3
InChIKeySTXHGSVELULCGW-UHFFFAOYSA-N
XLogP0.80
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.80
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-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine?
The IUPAC name of N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine (CID 169259013) is N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine.
What is the SMILES notation for N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine?
The canonical SMILES for N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine is CC1(C)C(=NO)CCCS1(=O)=O.
What is the InChIKey of N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine?
The InChIKey is STXHGSVELULCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-7(2)6(8-9)4-3-5-12(7,10)11/h9H,3-5H2,1-2H3.
What are the key properties of N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine?
N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine has a molecular weight of 191.25 g/mol, XLogP of 0.80, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethyl-1,1-dioxothian-3-ylidene)hydroxylamine is sourced from PubChem (CID 169259013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).