2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

C16H15ClO3S — CID 60723599

IUPAC2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESOC(CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15ClO3S/c17-12-2-4-13(5-3-12)21-10-14(18)11-1-6-15-16(9-11)20-8-7-19-15/h1-6,9,14,18H,7-8,10H2
InChIKeyQTOUMGSFMDTAKW-UHFFFAOYSA-N
MW322.81 g/mol
LogP3.94
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol

2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (PubChem CID 60723599) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
PubChem CID60723599
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
SMILESOC(CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15ClO3S/c17-12-2-4-13(5-3-12)21-10-14(18)11-1-6-15-16(9-11)20-8-7-19-15/h1-6,9,14,18H,7-8,10H2
InChIKeyQTOUMGSFMDTAKW-UHFFFAOYSA-N
XLogP3.94
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 ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diol
CID 45122033
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-ol
CID 65184600
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478385
1-(4-aminophenyl)-2-(4-chlorophenyl)sulfanylethanol
CID 62265413
2-(4-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)butanedioic acid
CID 150604895
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,5-dimethylphenyl)ethanol
CID 62792009
bis(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 69205409
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol (CID 60723599) is 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is OC(CSc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
The InChIKey is QTOUMGSFMDTAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO3S/c17-12-2-4-13(5-3-12)21-10-14(18)11-1-6-15-16(9-11)20-8-7-19-15/h1-6,9,14,18H,7-8,10H2.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol?
2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol has a molecular weight of 322.81 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol is sourced from PubChem (CID 60723599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).