azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide

C9H18NO4S- — CID 161317811

IUPACazane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide
SMILESC=CC=O.N.O=CCCSCCC=O.[OH-]
InChIInChI=1S/C6H10O2S.C3H4O.H3N.H2O/c7-3-1-5-9-6-2-4-8;1-2-3-4;;/h3-4H,1-2,5-6H2;2-3H,1H2;1H3;1H2/p-1
InChIKeyADQKDIUYOFJIFU-UHFFFAOYSA-M
MW236.31 g/mol
LogP1.25
Rot. Bonds7

About azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide

azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide (PubChem CID 161317811) has the molecular formula C9H18NO4S- and a molecular weight of 236.31 g/mol. Its IUPAC name is azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide.

Molecular Properties

Compound Nameazane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide
PubChem CID161317811
Molecular FormulaC9H18NO4S-
Molecular Weight236.31 g/mol
Exact Mass236.10
IUPAC Nameazane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide
SMILESC=CC=O.N.O=CCCSCCC=O.[OH-]
InChIInChI=1S/C6H10O2S.C3H4O.H3N.H2O/c7-3-1-5-9-6-2-4-8;1-2-3-4;;/h3-4H,1-2,5-6H2;2-3H,1H2;1H3;1H2/p-1
InChIKeyADQKDIUYOFJIFU-UHFFFAOYSA-M
XLogP1.25
TPSA116.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethylsulfanyl)propanal
CID 174144061
3-[2-(3-oxopropylsulfanyl)ethylamino]propanal
CID 87524711
3-(3-methylsulfanylpropylsulfanyl)propanal
CID 130705392
bis(prop-2-enal);hydrate
CID 18686470
prop-2-enal;hydrochloride
CID 140682111
nickel;prop-2-enal
CID 57465256
methane;prop-2-enal
CID 173485967
alumane;prop-2-enal
CID 174642654
ethene;prop-2-enal
CID 159863612
3-(cyclopentylmethylsulfanyl)propanal
CID 63119784
3-(2-pyridin-4-ylethylsulfanyl)propanal
CID 142108413
4-(3-but-3-enylsulfanylpropylsulfanyl)but-1-ene
CID 59551659

Frequently Asked Questions

What is the IUPAC name of azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide?
The IUPAC name of azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide (CID 161317811) is azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide.
What is the SMILES notation for azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide?
The canonical SMILES for azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide is C=CC=O.N.O=CCCSCCC=O.[OH-].
What is the InChIKey of azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide?
The InChIKey is ADQKDIUYOFJIFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S.C3H4O.H3N.H2O/c7-3-1-5-9-6-2-4-8;1-2-3-4;;/h3-4H,1-2,5-6H2;2-3H,1H2;1H3;1H2/p-1.
What are the key properties of azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide?
azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide has a molecular weight of 236.31 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-(3-oxopropylsulfanyl)propanal;prop-2-enal;hydroxide is sourced from PubChem (CID 161317811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).