(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine

C11H17N3OS2 — CID 98156149

IUPAC(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
SMILESCc1nnc(S[C@@H]2CCCCCC/C2=N\O)s1
InChIInChI=1S/C11H17N3OS2/c1-8-12-13-11(16-8)17-10-7-5-3-2-4-6-9(10)14-15/h10,15H,2-7H2,1H3/b14-9+/t10-/m1/s1
InChIKeyUKSOVCKEDBZINA-GMROUXNLSA-N
MW271.41 g/mol
LogP3.49
Rot. Bonds2

About (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine

(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine (PubChem CID 98156149) has the molecular formula C11H17N3OS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
PubChem CID98156149
Molecular FormulaC11H17N3OS2
Molecular Weight271.41 g/mol
Exact Mass271.08
IUPAC Name(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine
SMILESCc1nnc(S[C@@H]2CCCCCC/C2=N\O)s1
InChIInChI=1S/C11H17N3OS2/c1-8-12-13-11(16-8)17-10-7-5-3-2-4-6-9(10)14-15/h10,15H,2-7H2,1H3/b14-9+/t10-/m1/s1
InChIKeyUKSOVCKEDBZINA-GMROUXNLSA-N
XLogP3.49
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine (CID 98156149) is (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine is Cc1nnc(S[C@@H]2CCCCCC/C2=N\O)s1.
What is the InChIKey of (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
The InChIKey is UKSOVCKEDBZINA-GMROUXNLSA-N. The full InChI is InChI=1S/C11H17N3OS2/c1-8-12-13-11(16-8)17-10-7-5-3-2-4-6-9(10)14-15/h10,15H,2-7H2,1H3/b14-9+/t10-/m1/s1.
What are the key properties of (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine?
(NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine has a molecular weight of 271.41 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2R)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]cyclooctylidene]hydroxylamine is sourced from PubChem (CID 98156149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).