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

C9H11NOS — CID 46503518

IUPAC(NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine
SMILESCc1cc2c(s1)CCC/C2=N\O
InChIInChI=1S/C9H11NOS/c1-6-5-7-8(10-11)3-2-4-9(7)12-6/h5,11H,2-4H2,1H3/b10-8+
InChIKeyWOBGTHDZWZGTLH-CSKARUKUSA-N
MW181.26 g/mol
LogP2.57
Rot. Bonds

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

(NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine (PubChem CID 46503518) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine
PubChem CID46503518
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Name(NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine
SMILESCc1cc2c(s1)CCC/C2=N\O
InChIInChI=1S/C9H11NOS/c1-6-5-7-8(10-11)3-2-4-9(7)12-6/h5,11H,2-4H2,1H3/b10-8+
InChIKeyWOBGTHDZWZGTLH-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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Related Compounds

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CID 9570619
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CID 5907936
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CID 9570886
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CID 9570895
CID 9570895
CID 5917576
CID 5917576
CID 88649435
CID 88649435
CID 5360606
CID 5360606
CID 10727503
CID 10727503
CID 2822849
CID 2822849
CID 5716079
CID 5716079
CID 5716256
CID 5716256

Frequently Asked Questions

What is the IUPAC name of (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine (CID 46503518) is (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine is Cc1cc2c(s1)CCC/C2=N\O.
What is the InChIKey of (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine?
The InChIKey is WOBGTHDZWZGTLH-CSKARUKUSA-N. The full InChI is InChI=1S/C9H11NOS/c1-6-5-7-8(10-11)3-2-4-9(7)12-6/h5,11H,2-4H2,1H3/b10-8+.
What are the key properties of (NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine?
(NE)-N-(2-methyl-6,7-dihydro-5H-1-benzothiophen-4-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-6,7-dihydro-5H-1-benzothiophen-4-ylidene)hydroxylamine is sourced from PubChem (CID 46503518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).