2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol

C21H32O4S2 — CID 88787256

IUPAC2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCCC(C)(O)C1(CCCC2(Oc3ccc(C)cc3)OCCO2)SCCCS1
InChIInChI=1S/C21H32O4S2/c1-4-19(3,22)20(26-15-6-16-27-20)11-5-12-21(23-13-14-24-21)25-18-9-7-17(2)8-10-18/h7-10,22H,4-6,11-16H2,1-3H3
InChIKeyMXFPFXRDPJOLHW-UHFFFAOYSA-N
MW412.62 g/mol
LogP4.97
Rot. Bonds8

About 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol

2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol (PubChem CID 88787256) has the molecular formula C21H32O4S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol
PubChem CID88787256
Molecular FormulaC21H32O4S2
Molecular Weight412.62 g/mol
Exact Mass412.17
IUPAC Name2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol
SMILESCCC(C)(O)C1(CCCC2(Oc3ccc(C)cc3)OCCO2)SCCCS1
InChIInChI=1S/C21H32O4S2/c1-4-19(3,22)20(26-15-6-16-27-20)11-5-12-21(23-13-14-24-21)25-18-9-7-17(2)8-10-18/h7-10,22H,4-6,11-16H2,1-3H3
InChIKeyMXFPFXRDPJOLHW-UHFFFAOYSA-N
XLogP4.97
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol (CID 88787256) is 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol is CCC(C)(O)C1(CCCC2(Oc3ccc(C)cc3)OCCO2)SCCCS1.
What is the InChIKey of 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is MXFPFXRDPJOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S2/c1-4-19(3,22)20(26-15-6-16-27-20)11-5-12-21(23-13-14-24-21)25-18-9-7-17(2)8-10-18/h7-10,22H,4-6,11-16H2,1-3H3.
What are the key properties of 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol?
2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 412.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[2-(4-methylphenoxy)-1,3-dioxolan-2-yl]propyl]-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 88787256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).