(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol

C16H24O3S — CID 104521199

IUPAC(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol
SMILESCCc1ccc(CC)c(C(O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C16H24O3S/c1-3-12-8-9-13(4-2)14(11-12)16(17)15-7-5-6-10-20(15,18)19/h8-9,11,15-17H,3-7,10H2,1-2H3
InChIKeyVVAARKHCWLBWHO-UHFFFAOYSA-N
MW296.43 g/mol
LogP2.81
Rot. Bonds4

About (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol

(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol (PubChem CID 104521199) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol.

Molecular Properties

Compound Name(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol
PubChem CID104521199
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol
SMILESCCc1ccc(CC)c(C(O)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C16H24O3S/c1-3-12-8-9-13(4-2)14(11-12)16(17)15-7-5-6-10-20(15,18)19/h8-9,11,15-17H,3-7,10H2,1-2H3
InChIKeyVVAARKHCWLBWHO-UHFFFAOYSA-N
XLogP2.81
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol?
The IUPAC name of (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol (CID 104521199) is (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol.
What is the SMILES notation for (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol?
The canonical SMILES for (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol is CCc1ccc(CC)c(C(O)C2CCCCS2(=O)=O)c1.
What is the InChIKey of (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol?
The InChIKey is VVAARKHCWLBWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-3-12-8-9-13(4-2)14(11-12)16(17)15-7-5-6-10-20(15,18)19/h8-9,11,15-17H,3-7,10H2,1-2H3.
What are the key properties of (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol?
(2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol has a molecular weight of 296.43 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-diethylphenyl)-(1,1-dioxothian-2-yl)methanol is sourced from PubChem (CID 104521199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).