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

C9H17NOS — CID 6541475

IUPAC(NE)-N-[(2R,3S,6R)-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-/m1/s1
InChIKeyYHVCTXUGBPVHTM-YHQRZFHNSA-N
MW187.31 g/mol
LogP2.76
Rot. Bonds1

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

(NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine (PubChem CID 6541475) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is (NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
PubChem CID6541475
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name(NE)-N-[(2R,3S,6R)-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-/m1/s1
InChIKeyYHVCTXUGBPVHTM-YHQRZFHNSA-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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Related Compounds

2-ethyl-3,6-dimethyltetrahydro-4H-thiopyran-4-one oxime
CID 6391852
(Z)-2-ethyl-3,6-dimethyldihydro-2H-thiopyran-4(3H)-one oxime
CID 5718756
N-(3,5-dimethylthian-4-ylidene)hydroxylamine
CID 3787331
4-Oximino-3-propyl-tetrahydrothiopyran
CID 86755267
N-(3-thiaspiro[5.5]undecan-9-ylidene)hydroxylamine
CID 87779520
N-[2-(4-methylpentan-2-yl)thiolan-3-ylidene]hydroxylamine
CID 139877771
N-(3-propylthian-2-ylidene)hydroxylamine
CID 145843050
(NE)-N-[1-(4,5-dimethylthiolan-2-yl)ethylidene]hydroxylamine
CID 172981190
N-(2-ethyl-5-propan-2-ylthiolan-3-ylidene)hydroxylamine
CID 174345765
N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine
CID 2833960
N-(3-decylsulfanyl-3-methylbutan-2-ylidene)hydroxylamine
CID 3258367
(NZ)-N-[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
CID 5394070

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine (CID 6541475) is (NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2R,3S,6R)-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-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
The InChIKey is YHVCTXUGBPVHTM-YHQRZFHNSA-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-/m1/s1.
What are the key properties of (NE)-N-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine?
(NE)-N-[(2R,3S,6R)-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-[(2R,3S,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine is sourced from PubChem (CID 6541475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).