S-[methyl(propyl)amino] methanethioate

C5H11NOS — CID 54385630

IUPACS-[methyl(propyl)amino] methanethioate
SMILESCCCN(C)SC=O
InChIInChI=1S/C5H11NOS/c1-3-4-6(2)8-5-7/h5H,3-4H2,1-2H3
InChIKeyPUKILHWJYNBGMR-UHFFFAOYSA-N
MW133.22 g/mol
LogP1.17
Rot. Bonds4

About S-[methyl(propyl)amino] methanethioate

S-[methyl(propyl)amino] methanethioate (PubChem CID 54385630) has the molecular formula C5H11NOS and a molecular weight of 133.22 g/mol. Its IUPAC name is S-[methyl(propyl)amino] methanethioate.

Molecular Properties

Compound NameS-[methyl(propyl)amino] methanethioate
PubChem CID54385630
Molecular FormulaC5H11NOS
Molecular Weight133.22 g/mol
Exact Mass133.06
IUPAC NameS-[methyl(propyl)amino] methanethioate
SMILESCCCN(C)SC=O
InChIInChI=1S/C5H11NOS/c1-3-4-6(2)8-5-7/h5H,3-4H2,1-2H3
InChIKeyPUKILHWJYNBGMR-UHFFFAOYSA-N
XLogP1.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[methyl(propyl)amino] methanethioate?
The IUPAC name of S-[methyl(propyl)amino] methanethioate (CID 54385630) is S-[methyl(propyl)amino] methanethioate.
What is the SMILES notation for S-[methyl(propyl)amino] methanethioate?
The canonical SMILES for S-[methyl(propyl)amino] methanethioate is CCCN(C)SC=O.
What is the InChIKey of S-[methyl(propyl)amino] methanethioate?
The InChIKey is PUKILHWJYNBGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NOS/c1-3-4-6(2)8-5-7/h5H,3-4H2,1-2H3.
What are the key properties of S-[methyl(propyl)amino] methanethioate?
S-[methyl(propyl)amino] methanethioate has a molecular weight of 133.22 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[methyl(propyl)amino] methanethioate is sourced from PubChem (CID 54385630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).