S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate

C10H18INO3S — CID 118964642

IUPACS-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate
SMILESO=C(SCOCCCO)C1CCN(I)CC1
InChIInChI=1S/C10H18INO3S/c11-12-4-2-9(3-5-12)10(14)16-8-15-7-1-6-13/h9,13H,1-8H2
InChIKeyRBRBVDLRGKVJMC-UHFFFAOYSA-N
MW359.23 g/mol
LogP1.66
Rot. Bonds6

About S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate

S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate (PubChem CID 118964642) has the molecular formula C10H18INO3S and a molecular weight of 359.23 g/mol. Its IUPAC name is S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate.

Molecular Properties

Compound NameS-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate
PubChem CID118964642
Molecular FormulaC10H18INO3S
Molecular Weight359.23 g/mol
Exact Mass359.01
IUPAC NameS-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate
SMILESO=C(SCOCCCO)C1CCN(I)CC1
InChIInChI=1S/C10H18INO3S/c11-12-4-2-9(3-5-12)10(14)16-8-15-7-1-6-13/h9,13H,1-8H2
InChIKeyRBRBVDLRGKVJMC-UHFFFAOYSA-N
XLogP1.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate?
The IUPAC name of S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate (CID 118964642) is S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate.
What is the SMILES notation for S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate?
The canonical SMILES for S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate is O=C(SCOCCCO)C1CCN(I)CC1.
What is the InChIKey of S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate?
The InChIKey is RBRBVDLRGKVJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18INO3S/c11-12-4-2-9(3-5-12)10(14)16-8-15-7-1-6-13/h9,13H,1-8H2.
What are the key properties of S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate?
S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate has a molecular weight of 359.23 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxypropoxymethyl) 1-iodopiperidine-4-carbothioate is sourced from PubChem (CID 118964642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).