(NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine

C9H17NOS — CID 6391852

IUPAC(NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine
SMILESCCC1SC(C)C/C(=N\O)C1C
InChIInChI=1S/C9H17NOS/c1-4-9-7(3)8(10-11)5-6(2)12-9/h6-7,9,11H,4-5H2,1-3H3/b10-8+
InChIKeyYHVCTXUGBPVHTM-CSKARUKUSA-N
MW187.31 g/mol
LogP2.76
Rot. Bonds1

About (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine

(NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine (PubChem CID 6391852) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine
PubChem CID6391852
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name(NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine
SMILESCCC1SC(C)C/C(=N\O)C1C
InChIInChI=1S/C9H17NOS/c1-4-9-7(3)8(10-11)5-6(2)12-9/h6-7,9,11H,4-5H2,1-3H3/b10-8+
InChIKeyYHVCTXUGBPVHTM-CSKARUKUSA-N
XLogP2.76
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine (CID 6391852) is (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine is CCC1SC(C)C/C(=N\O)C1C.
What is the InChIKey of (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
The InChIKey is YHVCTXUGBPVHTM-CSKARUKUSA-N. The full InChI is InChI=1S/C9H17NOS/c1-4-9-7(3)8(10-11)5-6(2)12-9/h6-7,9,11H,4-5H2,1-3H3/b10-8+.
What are the key properties of (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
(NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine has a molecular weight of 187.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine is sourced from PubChem (CID 6391852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).