imino-methyl-oxo-pent-4-ynyl-λ6-sulfane

C6H11NOS — CID 146049743

IUPACimino-methyl-oxo-pent-4-ynyl-λ6-sulfane
SMILES[H]N=S(C)(=O)CCCC#C
InChIInChI=1S/C6H11NOS/c1-3-4-5-6-9(2,7)8/h1,7H,4-6H2,2H3
InChIKeyZYCDOTROCIBQFD-UHFFFAOYSA-N
MW145.23 g/mol
LogP1.08
Rot. Bonds3

About imino-methyl-oxo-pent-4-ynyl-λ6-sulfane

imino-methyl-oxo-pent-4-ynyl-λ6-sulfane (PubChem CID 146049743) has the molecular formula C6H11NOS and a molecular weight of 145.23 g/mol. Its IUPAC name is imino-methyl-oxo-pent-4-ynyl-λ6-sulfane.

Molecular Properties

Compound Nameimino-methyl-oxo-pent-4-ynyl-λ6-sulfane
PubChem CID146049743
Molecular FormulaC6H11NOS
Molecular Weight145.23 g/mol
Exact Mass145.06
IUPAC Nameimino-methyl-oxo-pent-4-ynyl-λ6-sulfane
SMILES[H]N=S(C)(=O)CCCC#C
InChIInChI=1S/C6H11NOS/c1-3-4-5-6-9(2,7)8/h1,7H,4-6H2,2H3
InChIKeyZYCDOTROCIBQFD-UHFFFAOYSA-N
XLogP1.08
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride
CID 146049742
5-methylsulfonylpent-1-yne
CID 59842148
3-(methylsulfonimidoyl)propan-1-amine;dihydrochloride
CID 170912715
dec-9-ynyl methanesulfonate
CID 121216247
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
1-methylsulfonylhept-6-yn-2-one
CID 115798471
5-(methylsulfonimidoyl)pentanoic acid
CID 175002689
1-methylsulfonylhept-6-yn-2-amine
CID 105033839
trideca-1,12-diyne
CID 13119526
heptatriaconta-1,36-diyne
CID 58527209
methyl but-3-yne-1-sulfonate
CID 174694777
N-[2-(but-3-ynylamino)ethyl]methanesulfonamide
CID 63655454

Frequently Asked Questions

What is the IUPAC name of imino-methyl-oxo-pent-4-ynyl-λ6-sulfane?
The IUPAC name of imino-methyl-oxo-pent-4-ynyl-λ6-sulfane (CID 146049743) is imino-methyl-oxo-pent-4-ynyl-λ6-sulfane.
What is the SMILES notation for imino-methyl-oxo-pent-4-ynyl-λ6-sulfane?
The canonical SMILES for imino-methyl-oxo-pent-4-ynyl-λ6-sulfane is [H]N=S(C)(=O)CCCC#C.
What is the InChIKey of imino-methyl-oxo-pent-4-ynyl-λ6-sulfane?
The InChIKey is ZYCDOTROCIBQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS/c1-3-4-5-6-9(2,7)8/h1,7H,4-6H2,2H3.
What are the key properties of imino-methyl-oxo-pent-4-ynyl-λ6-sulfane?
imino-methyl-oxo-pent-4-ynyl-λ6-sulfane has a molecular weight of 145.23 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for imino-methyl-oxo-pent-4-ynyl-λ6-sulfane is sourced from PubChem (CID 146049743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).