(2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane

C10H19FOS — CID 71182265

IUPAC(2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane
SMILESCCCCOC[C@H]1SC[C@@H](F)[C@@H]1C
InChIInChI=1S/C10H19FOS/c1-3-4-5-12-6-10-8(2)9(11)7-13-10/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyKCPVEBGYQCTFCG-IVZWLZJFSA-N
MW206.33 g/mol
LogP2.89
Rot. Bonds5

About (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane

(2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane (PubChem CID 71182265) has the molecular formula C10H19FOS and a molecular weight of 206.33 g/mol. Its IUPAC name is (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane.

Molecular Properties

Compound Name(2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane
PubChem CID71182265
Molecular FormulaC10H19FOS
Molecular Weight206.33 g/mol
Exact Mass206.11
IUPAC Name(2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane
SMILESCCCCOC[C@H]1SC[C@@H](F)[C@@H]1C
InChIInChI=1S/C10H19FOS/c1-3-4-5-12-6-10-8(2)9(11)7-13-10/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m0/s1
InChIKeyKCPVEBGYQCTFCG-IVZWLZJFSA-N
XLogP2.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane?
The IUPAC name of (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane (CID 71182265) is (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane.
What is the SMILES notation for (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane?
The canonical SMILES for (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane is CCCCOC[C@H]1SC[C@@H](F)[C@@H]1C.
What is the InChIKey of (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane?
The InChIKey is KCPVEBGYQCTFCG-IVZWLZJFSA-N. The full InChI is InChI=1S/C10H19FOS/c1-3-4-5-12-6-10-8(2)9(11)7-13-10/h8-10H,3-7H2,1-2H3/t8-,9+,10+/m0/s1.
What are the key properties of (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane?
(2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane has a molecular weight of 206.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(butoxymethyl)-4-fluoro-3-methylthiolane is sourced from PubChem (CID 71182265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).