methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine

C12H25NO2S2 — CID 161425806

IUPACmethane;thian-4-one;N-(thian-4-ylidene)hydroxylamine
SMILESC.C.O=C1CCSCC1.ON=C1CCSCC1
InChIInChI=1S/C5H9NOS.C5H8OS.2CH4/c7-6-5-1-3-8-4-2-5;6-5-1-3-7-4-2-5;;/h7H,1-4H2;1-4H2;2*1H4
InChIKeyVXIOBFYLSXXLTG-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.70
Rot. Bonds

About methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine

methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine (PubChem CID 161425806) has the molecular formula C12H25NO2S2 and a molecular weight of 279.47 g/mol. Its IUPAC name is methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine.

Molecular Properties

Compound Namemethane;thian-4-one;N-(thian-4-ylidene)hydroxylamine
PubChem CID161425806
Molecular FormulaC12H25NO2S2
Molecular Weight279.47 g/mol
Exact Mass279.13
IUPAC Namemethane;thian-4-one;N-(thian-4-ylidene)hydroxylamine
SMILESC.C.O=C1CCSCC1.ON=C1CCSCC1
InChIInChI=1S/C5H9NOS.C5H8OS.2CH4/c7-6-5-1-3-8-4-2-5;6-5-1-3-7-4-2-5;;/h7H,1-4H2;1-4H2;2*1H4
InChIKeyVXIOBFYLSXXLTG-UHFFFAOYSA-N
XLogP3.70
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine
CID 144507219
hydroxylamine;methane;thian-4-amine;thian-4-one;N-(thian-4-ylidene)hydroxylamine
CID 159807947
thiacyclotridecan-4-one
CID 153313743
thiolan-3-one
CID 167669563
N-cyclopentylidenehydroxylamine
CID 157480372
N-cyclohexylidene(15N)hydroxylamine
CID 11829399
N-cyclopentadecylidenehydroxylamine
CID 551985
N-(5-hydroxyiminothian-3-ylidene)hydroxylamine
CID 71327622
(thian-4-ylideneamino)thiourea
CID 4536557
cyclohexanone;N-cyclohexylidenehydroxylamine;hexanamide
CID 160555328
cyclopropanone;ethene
CID 66872502
cyclopropanone;ethane
CID 90860291

Frequently Asked Questions

What is the IUPAC name of methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
The IUPAC name of methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine (CID 161425806) is methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine.
What is the SMILES notation for methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
The canonical SMILES for methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine is C.C.O=C1CCSCC1.ON=C1CCSCC1.
What is the InChIKey of methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
The InChIKey is VXIOBFYLSXXLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NOS.C5H8OS.2CH4/c7-6-5-1-3-8-4-2-5;6-5-1-3-7-4-2-5;;/h7H,1-4H2;1-4H2;2*1H4.
What are the key properties of methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine?
methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine has a molecular weight of 279.47 g/mol, XLogP of 3.70, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;thian-4-one;N-(thian-4-ylidene)hydroxylamine is sourced from PubChem (CID 161425806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).