(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane

C18H36O4S — CID 118336586

IUPAC(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane
SMILESCCCCOC[C@H]1SC(OC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C18H36O4S/c1-5-8-11-20-14-15-16(21-12-9-6-2)17(18(19-4)23-15)22-13-10-7-3/h15-18H,5-14H2,1-4H3/t15-,16+,17+,18?/m1/s1
InChIKeyCUYPDXVWOIOQIF-KKSQLVLISA-N
MW348.55 g/mol
LogP4.26
Rot. Bonds14

About (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane

(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane (PubChem CID 118336586) has the molecular formula C18H36O4S and a molecular weight of 348.55 g/mol. Its IUPAC name is (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane.

Molecular Properties

Compound Name(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane
PubChem CID118336586
Molecular FormulaC18H36O4S
Molecular Weight348.55 g/mol
Exact Mass348.23
IUPAC Name(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane
SMILESCCCCOC[C@H]1SC(OC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C18H36O4S/c1-5-8-11-20-14-15-16(21-12-9-6-2)17(18(19-4)23-15)22-13-10-7-3/h15-18H,5-14H2,1-4H3/t15-,16+,17+,18?/m1/s1
InChIKeyCUYPDXVWOIOQIF-KKSQLVLISA-N
XLogP4.26
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.55
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane?
The IUPAC name of (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane (CID 118336586) is (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane.
What is the SMILES notation for (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane?
The canonical SMILES for (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane is CCCCOC[C@H]1SC(OC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane?
The InChIKey is CUYPDXVWOIOQIF-KKSQLVLISA-N. The full InChI is InChI=1S/C18H36O4S/c1-5-8-11-20-14-15-16(21-12-9-6-2)17(18(19-4)23-15)22-13-10-7-3/h15-18H,5-14H2,1-4H3/t15-,16+,17+,18?/m1/s1.
What are the key properties of (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane?
(2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane has a molecular weight of 348.55 g/mol, XLogP of 4.26, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3,4-dibutoxy-2-(butoxymethyl)-5-methoxythiolane is sourced from PubChem (CID 118336586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).