(NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine

C9H17NOS — CID 7372845

IUPAC(NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
SMILESCC[C@@H]1S[C@@H](C)C/C(=N\O)[C@H]1C
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+/t6-,7+,9-/m0/s1
InChIKeyYHVCTXUGBPVHTM-RBNUNKNYSA-N
MW187.31 g/mol
LogP2.76
Rot. Bonds1

About (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine

(NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine (PubChem CID 7372845) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
PubChem CID7372845
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name(NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
SMILESCC[C@@H]1S[C@@H](C)C/C(=N\O)[C@H]1C
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+/t6-,7+,9-/m0/s1
InChIKeyYHVCTXUGBPVHTM-RBNUNKNYSA-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'}

Analyze (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine with MolForge

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Related Compounds

(NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
CID 6541475
[(E)-[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 98066432
[[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]amino]urea
CID 7369295
2-ethyl-5-methylthiolane-3-thiol
CID 22572183
N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]hydroxylamine
CID 6708629
N-(3-propylthian-4-ylidene)hydroxylamine
CID 86755267
N-(2-methyloxolan-3-ylidene)hydroxylamine
CID 2777229
(4S,5R)-5-ethyl-4-methylthiolan-2-ol
CID 118119174
(4S,5R)-5-ethyl-4-methylthiolan-3-one
CID 134352285
N-(2,4-dimethylcyclohexylidene)hydroxylamine
CID 77052929
(NZ)-N-[2-(2,6-dimethylmorpholin-4-yl)cyclopentylidene]hydroxylamine
CID 6372781
(NZ)-N-[2-(4-methylpiperidin-1-yl)cyclododecylidene]hydroxylamine
CID 6027716

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine (CID 7372845) is (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine is CC[C@@H]1S[C@@H](C)C/C(=N\O)[C@H]1C.
What is the InChIKey of (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
The InChIKey is YHVCTXUGBPVHTM-RBNUNKNYSA-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+/t6-,7+,9-/m0/s1.
What are the key properties of (NE)-N-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
(NE)-N-[(2S,3R,6S)-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-[(2S,3R,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine is sourced from PubChem (CID 7372845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).