S-(methylamino) propanethioate

C4H9NOS — CID 123915955

IUPACS-(methylamino) propanethioate
SMILESCCC(=O)SNC
InChIInChI=1S/C4H9NOS/c1-3-4(6)7-5-2/h5H,3H2,1-2H3
InChIKeyMOAOHFUMEOIZKY-UHFFFAOYSA-N
MW119.19 g/mol
LogP0.79
Rot. Bonds2

About S-(methylamino) propanethioate

S-(methylamino) propanethioate (PubChem CID 123915955) has the molecular formula C4H9NOS and a molecular weight of 119.19 g/mol. Its IUPAC name is S-(methylamino) propanethioate.

Molecular Properties

Compound NameS-(methylamino) propanethioate
PubChem CID123915955
Molecular FormulaC4H9NOS
Molecular Weight119.19 g/mol
Exact Mass119.04
IUPAC NameS-(methylamino) propanethioate
SMILESCCC(=O)SNC
InChIInChI=1S/C4H9NOS/c1-3-4(6)7-5-2/h5H,3H2,1-2H3
InChIKeyMOAOHFUMEOIZKY-UHFFFAOYSA-N
XLogP0.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-hydroxy propanethioate
CID 173150014
S-[2-(methylamino)-2-oxoethyl] propanethioate
CID 11708108
S-chloro propanethioate
CID 23617897
S-tert-butyl propanethioate
CID 10374582
N-hydroxysulfanylpropanamide
CID 88728130
N-methylpropanamide;propane
CID 91316585
propanoylazanide;rhenium
CID 155738125
propanoylazanide;terbium
CID 87733226
ethyl (E)-3-methoxy-2-(methylaminosulfanyl)but-2-enoate
CID 166860358
S-(2-hydroxyethyl) propanethioate;yttrium
CID 58831429
CID 160664038
CID 160664038
S-ethyl 2-hydroxyethanethioate
CID 57098490

Frequently Asked Questions

What is the IUPAC name of S-(methylamino) propanethioate?
The IUPAC name of S-(methylamino) propanethioate (CID 123915955) is S-(methylamino) propanethioate.
What is the SMILES notation for S-(methylamino) propanethioate?
The canonical SMILES for S-(methylamino) propanethioate is CCC(=O)SNC.
What is the InChIKey of S-(methylamino) propanethioate?
The InChIKey is MOAOHFUMEOIZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NOS/c1-3-4(6)7-5-2/h5H,3H2,1-2H3.
What are the key properties of S-(methylamino) propanethioate?
S-(methylamino) propanethioate has a molecular weight of 119.19 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(methylamino) propanethioate is sourced from PubChem (CID 123915955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).