2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol

C16H15ClO3S — CID 66146675

IUPAC2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
SMILESOC(CSc1cccc(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C16H15ClO3S/c17-11-4-3-5-12(8-11)21-10-13(18)16-9-19-14-6-1-2-7-15(14)20-16/h1-8,13,16,18H,9-10H2
InChIKeyZQPVAHYNZYBOBV-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.63
Rot. Bonds4

About 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol

2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol (PubChem CID 66146675) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
PubChem CID66146675
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
SMILESOC(CSc1cccc(Cl)c1)C1COc2ccccc2O1
InChIInChI=1S/C16H15ClO3S/c17-11-4-3-5-12(8-11)21-10-13(18)16-9-19-14-6-1-2-7-15(14)20-16/h1-8,13,16,18H,9-10H2
InChIKeyZQPVAHYNZYBOBV-UHFFFAOYSA-N
XLogP3.63
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
(2,4-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 61272354
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
CID 65350923
(3,4-dichlorophenyl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanol
CID 61081011
2-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
CID 65351028
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
CID 26138
4-(3-chlorophenyl)sulfanylbutane-1,3-diol
CID 104827170
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
CID 26139
3-(1-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 91622126

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol (CID 66146675) is 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol is OC(CSc1cccc(Cl)c1)C1COc2ccccc2O1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
The InChIKey is ZQPVAHYNZYBOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c17-11-4-3-5-12(8-11)21-10-13(18)16-9-19-14-6-1-2-7-15(14)20-16/h1-8,13,16,18H,9-10H2.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol?
2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol has a molecular weight of 322.81 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol is sourced from PubChem (CID 66146675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).