Propionic acid, 2-mercapto-, isopropyl ester

HCID 537500
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Basic information

CAS
16849-77-7
Standard SMILES
CC(C)OC(=O)C(C)S
InChIKey
NUIVLBRODXOUAB-UHFFFAOYSA-N
Molecular formula
C6H12O2S
Average molar mass
148.23 g/mol
Monoisotopic mass
148.05580079

Names & identifiers

Preferred name
Propionic acid, 2-mercapto-, isopropyl ester
IUPAC
propan-2-yl 2-sulfanylpropanoate
English name
2-Mercaptopropionic acid 1-methylethyl ester
Molecular formula
C6H12O2S
Molecular weight
148.22

Names & synonyms

Propionic acid, 2-mercapto-, isopropyl ester16849-77-7DTXSID50336947RefChem:375180DTXCID70288035propan-2-yl 2-sulfanylpropanoate2-Mercaptopropionic acid 1-methylethyl esterPropanoic acid, 2-mercapto-, 1-methylethyl esterSCHEMBL2134686SCHEMBL3893282Isopropyl 2-sulfanylpropanoate #Isopropyl-alpha-mercapto-propionate
Show more names
Isopropyl .alpha.-mercaptopropionateAKOS026737424

Database identifiers

CAS
16849-77-7
PubChem CID
537500
DTXSID
DTXSID50336947
Nikkaji
J103.286K

Properties

Computed structural properties

XLogP
1.6
Topological polar surface area
27.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
9

Physicochemical properties

Boiling point
94 · 94-96 °C(Press: 45 Torr)
Density
1.016 · 1.016±0.06 g/cm3(Predicted)
pka
8.65 · 8.65±0.10(Predicted)

Related reactions

1 records
New reaction record

Compound notes

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