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

C6H12ClNOS — CID 146049742

IUPACimino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride
SMILESCl.[H]N=S(C)(=O)CCCC#C
InChIInChI=1S/C6H11NOS.ClH/c1-3-4-5-6-9(2,7)8;/h1,7H,4-6H2,2H3;1H
InChIKeyPZBKRWWAWGCHEK-UHFFFAOYSA-N
MW181.69 g/mol
LogP1.50
Rot. Bonds3

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

imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride (PubChem CID 146049742) has the molecular formula C6H12ClNOS and a molecular weight of 181.69 g/mol. Its IUPAC name is imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride.

Molecular Properties

Compound Nameimino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride
PubChem CID146049742
Molecular FormulaC6H12ClNOS
Molecular Weight181.69 g/mol
Exact Mass181.03
IUPAC Nameimino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride
SMILESCl.[H]N=S(C)(=O)CCCC#C
InChIInChI=1S/C6H11NOS.ClH/c1-3-4-5-6-9(2,7)8;/h1,7H,4-6H2,2H3;1H
InChIKeyPZBKRWWAWGCHEK-UHFFFAOYSA-N
XLogP1.50
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.69
LogP ≤ 51.50
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
CID 146049743
5-methylsulfonylpent-1-yne
CID 59842148
3-(methylsulfonimidoyl)propan-1-amine;dihydrochloride
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dec-9-ynyl methanesulfonate
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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;hydrochloride?
The IUPAC name of imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride (CID 146049742) is imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride.
What is the SMILES notation for imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride?
The canonical SMILES for imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride is Cl.[H]N=S(C)(=O)CCCC#C.
What is the InChIKey of imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride?
The InChIKey is PZBKRWWAWGCHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NOS.ClH/c1-3-4-5-6-9(2,7)8;/h1,7H,4-6H2,2H3;1H.
What are the key properties of imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride?
imino-methyl-oxo-pent-4-ynyl-λ6-sulfane;hydrochloride has a molecular weight of 181.69 g/mol, XLogP of 1.50, 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;hydrochloride is sourced from PubChem (CID 146049742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).