(NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine

C9H11NOS — CID 166769861

IUPAC(NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine
SMILESCc1cc2c(s1)/C(=N/O)CCC2
InChIInChI=1S/C9H11NOS/c1-6-5-7-3-2-4-8(10-11)9(7)12-6/h5,11H,2-4H2,1H3/b10-8+
InChIKeyHLTNQTCSVWBCED-CSKARUKUSA-N
MW181.26 g/mol
LogP2.57
Rot. Bonds

About (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine

(NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine (PubChem CID 166769861) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine
PubChem CID166769861
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine
SMILESCc1cc2c(s1)/C(=N/O)CCC2
InChIInChI=1S/C9H11NOS/c1-6-5-7-3-2-4-8(10-11)9(7)12-6/h5,11H,2-4H2,1H3/b10-8+
InChIKeyHLTNQTCSVWBCED-CSKARUKUSA-N
XLogP2.57
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.57
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-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine (CID 166769861) is (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine is Cc1cc2c(s1)/C(=N/O)CCC2.
What is the InChIKey of (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine?
The InChIKey is HLTNQTCSVWBCED-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6-5-7-3-2-4-8(10-11)9(7)12-6/h5,11H,2-4H2,1H3/b10-8+.
What are the key properties of (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine?
(NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine has a molecular weight of 181.26 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(2-methyl-5,6-dihydro-4H-1-benzothiophen-7-ylidene)hydroxylamine is sourced from PubChem (CID 166769861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).