propyl 4-thionitrosobutanoate

C7H13NO2S — CID 54249082

IUPACpropyl 4-thionitrosobutanoate
SMILESCCCOC(=O)CCCN=S
InChIInChI=1S/C7H13NO2S/c1-2-6-10-7(9)4-3-5-8-11/h2-6H2,1H3
InChIKeyQVLONXANFLDTLJ-UHFFFAOYSA-N
MW175.25 g/mol
LogP1.45
Rot. Bonds6

About propyl 4-thionitrosobutanoate

propyl 4-thionitrosobutanoate (PubChem CID 54249082) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is propyl 4-thionitrosobutanoate.

Molecular Properties

Compound Namepropyl 4-thionitrosobutanoate
PubChem CID54249082
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Namepropyl 4-thionitrosobutanoate
SMILESCCCOC(=O)CCCN=S
InChIInChI=1S/C7H13NO2S/c1-2-6-10-7(9)4-3-5-8-11/h2-6H2,1H3
InChIKeyQVLONXANFLDTLJ-UHFFFAOYSA-N
XLogP1.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 51.45
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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Frequently Asked Questions

What is the IUPAC name of propyl 4-thionitrosobutanoate?
The IUPAC name of propyl 4-thionitrosobutanoate (CID 54249082) is propyl 4-thionitrosobutanoate.
What is the SMILES notation for propyl 4-thionitrosobutanoate?
The canonical SMILES for propyl 4-thionitrosobutanoate is CCCOC(=O)CCCN=S.
What is the InChIKey of propyl 4-thionitrosobutanoate?
The InChIKey is QVLONXANFLDTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S/c1-2-6-10-7(9)4-3-5-8-11/h2-6H2,1H3.
What are the key properties of propyl 4-thionitrosobutanoate?
propyl 4-thionitrosobutanoate has a molecular weight of 175.25 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-thionitrosobutanoate is sourced from PubChem (CID 54249082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).