(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol

C15H20O4S — CID 64506367

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCC1(C)Cc2cccc(C(O)C3CCS(=O)(=O)C3)c2O1
InChIInChI=1S/C15H20O4S/c1-15(2)8-10-4-3-5-12(14(10)19-15)13(16)11-6-7-20(17,18)9-11/h3-5,11,13,16H,6-9H2,1-2H3
InChIKeyVBLZJBWICFJJHZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.87
Rot. Bonds2

About (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol

(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol (PubChem CID 64506367) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
PubChem CID64506367
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol
SMILESCC1(C)Cc2cccc(C(O)C3CCS(=O)(=O)C3)c2O1
InChIInChI=1S/C15H20O4S/c1-15(2)8-10-4-3-5-12(14(10)19-15)13(16)11-6-7-20(17,18)9-11/h3-5,11,13,16H,6-9H2,1-2H3
InChIKeyVBLZJBWICFJJHZ-UHFFFAOYSA-N
XLogP1.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64507240
(2,2-dimethyl-3H-1-benzofuran-7-yl)-pyrrolidin-2-ylmethanol
CID 64512506
1-[2-[(1,1-dioxothiolan-3-yl)-hydroxymethyl]phenyl]ethanone
CID 115050015
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
2-(cyclopropylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64507723
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(furan-2-yl)ethanol
CID 83171234
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)-hydroxymethyl]pentanoic acid
CID 83043675
(2,2-dimethyl-3H-1-benzofuran-5-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 64905167
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propylamino)ethanol
CID 64512125
2-[cyclopropyl(formyl)amino]-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetic acid
CID 64509512

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol (CID 64506367) is (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol is CC1(C)Cc2cccc(C(O)C3CCS(=O)(=O)C3)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol?
The InChIKey is VBLZJBWICFJJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-15(2)8-10-4-3-5-12(14(10)19-15)13(16)11-6-7-20(17,18)9-11/h3-5,11,13,16H,6-9H2,1-2H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol?
(2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol has a molecular weight of 296.39 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl)-(1,1-dioxothiolan-3-yl)methanol is sourced from PubChem (CID 64506367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).