S-(3-phenoxypropyl) N-methylcarbamothioate

C11H15NO2S — CID 119094845

IUPACS-(3-phenoxypropyl) N-methylcarbamothioate
SMILESCNC(=O)SCCCOc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-12-11(13)15-9-5-8-14-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13)
InChIKeyBZCVZJCGTWJWIE-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.53
Rot. Bonds5

About S-(3-phenoxypropyl) N-methylcarbamothioate

S-(3-phenoxypropyl) N-methylcarbamothioate (PubChem CID 119094845) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is S-(3-phenoxypropyl) N-methylcarbamothioate.

Molecular Properties

Compound NameS-(3-phenoxypropyl) N-methylcarbamothioate
PubChem CID119094845
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC NameS-(3-phenoxypropyl) N-methylcarbamothioate
SMILESCNC(=O)SCCCOc1ccccc1
InChIInChI=1S/C11H15NO2S/c1-12-11(13)15-9-5-8-14-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13)
InChIKeyBZCVZJCGTWJWIE-UHFFFAOYSA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(3-phenoxypropyl) N-methylcarbamothioate?
The IUPAC name of S-(3-phenoxypropyl) N-methylcarbamothioate (CID 119094845) is S-(3-phenoxypropyl) N-methylcarbamothioate.
What is the SMILES notation for S-(3-phenoxypropyl) N-methylcarbamothioate?
The canonical SMILES for S-(3-phenoxypropyl) N-methylcarbamothioate is CNC(=O)SCCCOc1ccccc1.
What is the InChIKey of S-(3-phenoxypropyl) N-methylcarbamothioate?
The InChIKey is BZCVZJCGTWJWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-12-11(13)15-9-5-8-14-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13).
What are the key properties of S-(3-phenoxypropyl) N-methylcarbamothioate?
S-(3-phenoxypropyl) N-methylcarbamothioate has a molecular weight of 225.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-phenoxypropyl) N-methylcarbamothioate is sourced from PubChem (CID 119094845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).