5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane

C21H33FO3S — CID 70986697

IUPAC5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
SMILESCCCCOCC1OC(Sc2ccc(C)cc2)C(OCCCC)CC1F
InChIInChI=1S/C21H33FO3S/c1-4-6-12-23-15-20-18(22)14-19(24-13-7-5-2)21(25-20)26-17-10-8-16(3)9-11-17/h8-11,18-21H,4-7,12-15H2,1-3H3
InChIKeyMYTKDQLNFWXJIO-UHFFFAOYSA-N
MW384.56 g/mol
LogP5.54
Rot. Bonds11

About 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane

5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane (PubChem CID 70986697) has the molecular formula C21H33FO3S and a molecular weight of 384.56 g/mol. Its IUPAC name is 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane.

Molecular Properties

Compound Name5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
PubChem CID70986697
Molecular FormulaC21H33FO3S
Molecular Weight384.56 g/mol
Exact Mass384.21
IUPAC Name5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
SMILESCCCCOCC1OC(Sc2ccc(C)cc2)C(OCCCC)CC1F
InChIInChI=1S/C21H33FO3S/c1-4-6-12-23-15-20-18(22)14-19(24-13-7-5-2)21(25-20)26-17-10-8-16(3)9-11-17/h8-11,18-21H,4-7,12-15H2,1-3H3
InChIKeyMYTKDQLNFWXJIO-UHFFFAOYSA-N
XLogP5.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane?
The IUPAC name of 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane (CID 70986697) is 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane.
What is the SMILES notation for 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane?
The canonical SMILES for 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane is CCCCOCC1OC(Sc2ccc(C)cc2)C(OCCCC)CC1F.
What is the InChIKey of 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane?
The InChIKey is MYTKDQLNFWXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO3S/c1-4-6-12-23-15-20-18(22)14-19(24-13-7-5-2)21(25-20)26-17-10-8-16(3)9-11-17/h8-11,18-21H,4-7,12-15H2,1-3H3.
What are the key properties of 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane?
5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane has a molecular weight of 384.56 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane is sourced from PubChem (CID 70986697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).