O-propyl 4-aminobutanethioate

C7H15NOS — CID 91418071

IUPACO-propyl 4-aminobutanethioate
SMILESCCCOC(=S)CCCN
InChIInChI=1S/C7H15NOS/c1-2-6-9-7(10)4-3-5-8/h2-6,8H2,1H3
InChIKeyUOZHXWLNJRFDCB-UHFFFAOYSA-N
MW161.27 g/mol
LogP1.48
Rot. Bonds5

About O-propyl 4-aminobutanethioate

O-propyl 4-aminobutanethioate (PubChem CID 91418071) has the molecular formula C7H15NOS and a molecular weight of 161.27 g/mol. Its IUPAC name is O-propyl 4-aminobutanethioate.

Molecular Properties

Compound NameO-propyl 4-aminobutanethioate
PubChem CID91418071
Molecular FormulaC7H15NOS
Molecular Weight161.27 g/mol
Exact Mass161.09
IUPAC NameO-propyl 4-aminobutanethioate
SMILESCCCOC(=S)CCCN
InChIInChI=1S/C7H15NOS/c1-2-6-9-7(10)4-3-5-8/h2-6,8H2,1H3
InChIKeyUOZHXWLNJRFDCB-UHFFFAOYSA-N
XLogP1.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-propyl hexanethioate
CID 139806160
O-dodecyl heptanethioate
CID 140990759
O-heptadecyl pentanethioate
CID 139806129
O-propyl propanethioate
CID 15820857
1-O,5-O-diethyl pentanebis(thioate)
CID 15562620
potassium propoxymethanethioate
CID 163623906
O-(3-triethoxysilylpropyl) octadecanethioate
CID 87778386
O-methyl 8-aminooctanethioate;hydrochloride
CID 141478789
4-octoxy-4-sulfanylidenebutanoic acid
CID 140981961
O-[2-[2,3-bis(2-heptanethioyloxyethoxy)propoxy]ethyl] heptanethioate
CID 54287553
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
pentyl 4-aminobutanoate
CID 14697328

Frequently Asked Questions

What is the IUPAC name of O-propyl 4-aminobutanethioate?
The IUPAC name of O-propyl 4-aminobutanethioate (CID 91418071) is O-propyl 4-aminobutanethioate.
What is the SMILES notation for O-propyl 4-aminobutanethioate?
The canonical SMILES for O-propyl 4-aminobutanethioate is CCCOC(=S)CCCN.
What is the InChIKey of O-propyl 4-aminobutanethioate?
The InChIKey is UOZHXWLNJRFDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NOS/c1-2-6-9-7(10)4-3-5-8/h2-6,8H2,1H3.
What are the key properties of O-propyl 4-aminobutanethioate?
O-propyl 4-aminobutanethioate has a molecular weight of 161.27 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-propyl 4-aminobutanethioate is sourced from PubChem (CID 91418071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).