N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine

C9H17NOS — CID 2833960

IUPACN-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine
SMILESCCC1SC(C)CC(=NO)C1C
InChIInChI=1S/C9H17NOS/c1-4-9-7(3)8(10-11)5-6(2)12-9/h6-7,9,11H,4-5H2,1-3H3
InChIKeyYHVCTXUGBPVHTM-UHFFFAOYSA-N
MW187.31 g/mol
LogP2.76
Rot. Bonds1

About N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine

N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine (PubChem CID 2833960) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine.

Molecular Properties

Compound NameN-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine
PubChem CID2833960
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC NameN-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine
SMILESCCC1SC(C)CC(=NO)C1C
InChIInChI=1S/C9H17NOS/c1-4-9-7(3)8(10-11)5-6(2)12-9/h6-7,9,11H,4-5H2,1-3H3
InChIKeyYHVCTXUGBPVHTM-UHFFFAOYSA-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-(3-decylsulfanyl-3-methylbutan-2-ylidene)hydroxylamine
CID 3258367
(NZ)-N-[(2R,3S,6S)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
CID 5394070
(NZ)-N-[(2S,3R,6R)-2-ethyl-3,6-dimethylthian-4-ylidene]hydroxylamine
CID 5512913

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
The IUPAC name of N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine (CID 2833960) is N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine.
What is the SMILES notation for N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
The canonical SMILES for N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine is CCC1SC(C)CC(=NO)C1C.
What is the InChIKey of N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
The InChIKey is YHVCTXUGBPVHTM-UHFFFAOYSA-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.
What are the key properties of N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine?
N-(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 N-(2-ethyl-3,6-dimethylthian-4-ylidene)hydroxylamine is sourced from PubChem (CID 2833960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).