3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one

C18H24O5S — CID 171421254

IUPAC3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one
SMILESCCC1=C(CC)c2cc(OCCCCCO)ccc2S(=O)(=O)C1=O
InChIInChI=1S/C18H24O5S/c1-3-14-15(4-2)18(20)24(21,22)17-9-8-13(12-16(14)17)23-11-7-5-6-10-19/h8-9,12,19H,3-7,10-11H2,1-2H3
InChIKeyNATKRVBMVDKPRQ-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.12
Rot. Bonds8

About 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one

3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one (PubChem CID 171421254) has the molecular formula C18H24O5S and a molecular weight of 352.45 g/mol. Its IUPAC name is 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one.

Molecular Properties

Compound Name3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one
PubChem CID171421254
Molecular FormulaC18H24O5S
Molecular Weight352.45 g/mol
Exact Mass352.13
IUPAC Name3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one
SMILESCCC1=C(CC)c2cc(OCCCCCO)ccc2S(=O)(=O)C1=O
InChIInChI=1S/C18H24O5S/c1-3-14-15(4-2)18(20)24(21,22)17-9-8-13(12-16(14)17)23-11-7-5-6-10-19/h8-9,12,19H,3-7,10-11H2,1-2H3
InChIKeyNATKRVBMVDKPRQ-UHFFFAOYSA-N
XLogP3.12
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 166107935
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3-[8-[3-(diethylamino)propoxy]-5,5-dioxodibenzothiophen-2-yl]oxy-N,N-diethylpropan-1-amine
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9-(4-ethoxyphenoxy)nonan-1-ol
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5-(4-propoxyphenoxy)pentan-1-ol
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4-(6-ethoxynaphthalen-2-yl)oxybutan-1-ol
CID 126699424
2-[8-(2-aminoethoxy)-5,5-dioxodibenzothiophen-2-yl]oxyethanamine
CID 67164166
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
4-[6-(2-hydroxyethoxy)naphthalen-2-yl]oxybutan-1-ol
CID 138483629
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
11-naphthalen-2-yloxyundecan-1-ol
CID 164916130
6-(4-methylsulfanylphenoxy)hexan-1-ol
CID 103867882

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one?
The IUPAC name of 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one (CID 171421254) is 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one.
What is the SMILES notation for 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one?
The canonical SMILES for 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one is CCC1=C(CC)c2cc(OCCCCCO)ccc2S(=O)(=O)C1=O.
What is the InChIKey of 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one?
The InChIKey is NATKRVBMVDKPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O5S/c1-3-14-15(4-2)18(20)24(21,22)17-9-8-13(12-16(14)17)23-11-7-5-6-10-19/h8-9,12,19H,3-7,10-11H2,1-2H3.
What are the key properties of 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one?
3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one has a molecular weight of 352.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethyl-6-(5-hydroxypentoxy)-1,1-dioxothiochromen-2-one is sourced from PubChem (CID 171421254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).