(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol

C13H9Cl3O3S — CID 107964190

IUPAC(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol
SMILESOC(c1cc2c(cc1Cl)OCCO2)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H9Cl3O3S/c14-8-5-10-9(18-1-2-19-10)3-6(8)12(17)7-4-11(15)20-13(7)16/h3-5,12,17H,1-2H2
InChIKeyXPKVRRNEKOREEN-UHFFFAOYSA-N
MW351.64 g/mol
LogP4.56
Rot. Bonds2

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

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol (PubChem CID 107964190) has the molecular formula C13H9Cl3O3S and a molecular weight of 351.64 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol
PubChem CID107964190
Molecular FormulaC13H9Cl3O3S
Molecular Weight351.64 g/mol
Exact Mass349.93
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol
SMILESOC(c1cc2c(cc1Cl)OCCO2)c1cc(Cl)sc1Cl
InChIInChI=1S/C13H9Cl3O3S/c14-8-5-10-9(18-1-2-19-10)3-6(8)12(17)7-4-11(15)20-13(7)16/h3-5,12,17H,1-2H2
InChIKeyXPKVRRNEKOREEN-UHFFFAOYSA-N
XLogP4.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.64
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964177
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-chlorothiophen-2-yl)methanol
CID 62276704
(2-chloro-4,5-dimethylphenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 107964349
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 81111283
(2,4-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 63426938
(2,5-dichlorothiophen-3-yl)-(2,3-dihydrofuran-5-yl)methanol
CID 107969966
(5-bromothiophen-3-yl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 107964192
(2-chloro-4-methylphenyl)-(2,5-dichlorothiophen-3-yl)methanol
CID 106862706
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(3-methylfuran-2-yl)methanol
CID 61081396
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(furan-3-yl)methanol
CID 61081789

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol (CID 107964190) is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol is OC(c1cc2c(cc1Cl)OCCO2)c1cc(Cl)sc1Cl.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol?
The InChIKey is XPKVRRNEKOREEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3O3S/c14-8-5-10-9(18-1-2-19-10)3-6(8)12(17)7-4-11(15)20-13(7)16/h3-5,12,17H,1-2H2.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol?
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol has a molecular weight of 351.64 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,5-dichlorothiophen-3-yl)methanol is sourced from PubChem (CID 107964190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).