propyl 4-thionitrosobutanoate;hydrochloride

C7H14ClNO2S — CID 118982026

IUPACpropyl 4-thionitrosobutanoate;hydrochloride
SMILESCCCOC(=O)CCCN=S.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-2-6-10-7(9)4-3-5-8-11;/h2-6H2,1H3;1H
InChIKeyIRNHAECTDPFSTF-UHFFFAOYSA-N
MW211.71 g/mol
LogP1.87
Rot. Bonds6

About propyl 4-thionitrosobutanoate;hydrochloride

propyl 4-thionitrosobutanoate;hydrochloride (PubChem CID 118982026) has the molecular formula C7H14ClNO2S and a molecular weight of 211.71 g/mol. Its IUPAC name is propyl 4-thionitrosobutanoate;hydrochloride.

Molecular Properties

Compound Namepropyl 4-thionitrosobutanoate;hydrochloride
PubChem CID118982026
Molecular FormulaC7H14ClNO2S
Molecular Weight211.71 g/mol
Exact Mass211.04
IUPAC Namepropyl 4-thionitrosobutanoate;hydrochloride
SMILESCCCOC(=O)CCCN=S.Cl
InChIInChI=1S/C7H13NO2S.ClH/c1-2-6-10-7(9)4-3-5-8-11;/h2-6H2,1H3;1H
InChIKeyIRNHAECTDPFSTF-UHFFFAOYSA-N
XLogP1.87
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.71
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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dipropyl 4,7-dioxodecanedioate
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Frequently Asked Questions

What is the IUPAC name of propyl 4-thionitrosobutanoate;hydrochloride?
The IUPAC name of propyl 4-thionitrosobutanoate;hydrochloride (CID 118982026) is propyl 4-thionitrosobutanoate;hydrochloride.
What is the SMILES notation for propyl 4-thionitrosobutanoate;hydrochloride?
The canonical SMILES for propyl 4-thionitrosobutanoate;hydrochloride is CCCOC(=O)CCCN=S.Cl.
What is the InChIKey of propyl 4-thionitrosobutanoate;hydrochloride?
The InChIKey is IRNHAECTDPFSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S.ClH/c1-2-6-10-7(9)4-3-5-8-11;/h2-6H2,1H3;1H.
What are the key properties of propyl 4-thionitrosobutanoate;hydrochloride?
propyl 4-thionitrosobutanoate;hydrochloride has a molecular weight of 211.71 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-thionitrosobutanoate;hydrochloride is sourced from PubChem (CID 118982026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).