S-chloro propanethioate

C3H5ClOS — CID 23617897

IUPACS-chloro propanethioate
SMILESCCC(=O)SCl
InChIInChI=1S/C3H5ClOS/c1-2-3(5)6-4/h2H2,1H3
InChIKeyGYYWCCWGYLGPMX-UHFFFAOYSA-N
MW124.59 g/mol
LogP1.81
Rot. Bonds1

About S-chloro propanethioate

S-chloro propanethioate (PubChem CID 23617897) has the molecular formula C3H5ClOS and a molecular weight of 124.59 g/mol. Its IUPAC name is S-chloro propanethioate.

Molecular Properties

Compound NameS-chloro propanethioate
PubChem CID23617897
Molecular FormulaC3H5ClOS
Molecular Weight124.59 g/mol
Exact Mass123.97
IUPAC NameS-chloro propanethioate
SMILESCCC(=O)SCl
InChIInChI=1S/C3H5ClOS/c1-2-3(5)6-4/h2H2,1H3
InChIKeyGYYWCCWGYLGPMX-UHFFFAOYSA-N
XLogP1.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.59
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-hydroxy propanethioate
CID 173150014
S-(2-hydroxyethyl) propanethioate;yttrium
CID 58831429
S-(methylamino) propanethioate
CID 123915955
S-tert-butyl propanethioate
CID 10374582
S-[2-(methylamino)-2-oxoethyl] propanethioate
CID 11708108
trimethyl(2-propanoylsulfanylethyl)azanium chloride
CID 3018012
carbonic acid;propane
CID 87396872
propane;propan-2-one
CID 90822370
but-1-en-2-yl thiohypochlorite
CID 174428914
butan-2-one;ethane;propane
CID 169173049
S-[3-(hydroxymethoxy)propyl] propanethioate
CID 118964776
acetyl chloride;hydron;methane;propane
CID 158586991

Frequently Asked Questions

What is the IUPAC name of S-chloro propanethioate?
The IUPAC name of S-chloro propanethioate (CID 23617897) is S-chloro propanethioate.
What is the SMILES notation for S-chloro propanethioate?
The canonical SMILES for S-chloro propanethioate is CCC(=O)SCl.
What is the InChIKey of S-chloro propanethioate?
The InChIKey is GYYWCCWGYLGPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H5ClOS/c1-2-3(5)6-4/h2H2,1H3.
What are the key properties of S-chloro propanethioate?
S-chloro propanethioate has a molecular weight of 124.59 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-chloro propanethioate is sourced from PubChem (CID 23617897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).