2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol

C17H18O3S — CID 61089380

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18O3S/c18-17(16-10-11-3-1-2-4-15(11)21-16)12-5-6-13-14(9-12)20-8-7-19-13/h5-6,9-10,17-18H,1-4,7-8H2
InChIKeyQAPIYXCELTUVSN-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.48
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol

2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol (PubChem CID 61089380) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
PubChem CID61089380
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
SMILESOC(c1ccc2c(c1)OCCO2)c1cc2c(s1)CCCC2
InChIInChI=1S/C17H18O3S/c18-17(16-10-11-3-1-2-4-15(11)21-16)12-5-6-13-14(9-12)20-8-7-19-13/h5-6,9-10,17-18H,1-4,7-8H2
InChIKeyQAPIYXCELTUVSN-UHFFFAOYSA-N
XLogP3.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol with MolForge

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Related Compounds

2,3-dihydro-1H-inden-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 61086856
phenyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 15424085
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 80535432
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-propan-2-ylphenyl)methanol
CID 61083152
(3-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 114978572
(4-ethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 63426749
(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225
(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61088813
(4-tert-butylphenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanol
CID 61086819
(6-methyl-3-pyridinyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115796780
(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115818050

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol (CID 61089380) is 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol is OC(c1ccc2c(c1)OCCO2)c1cc2c(s1)CCCC2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The InChIKey is QAPIYXCELTUVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c18-17(16-10-11-3-1-2-4-15(11)21-16)12-5-6-13-14(9-12)20-8-7-19-13/h5-6,9-10,17-18H,1-4,7-8H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol has a molecular weight of 302.40 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 61089380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).