5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine

C15H19ClO3S — CID 112815278

IUPAC5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc(CSCC2CCCCO2)cc2c1OCCO2
InChIInChI=1S/C15H19ClO3S/c16-13-7-11(8-14-15(13)19-6-5-18-14)9-20-10-12-3-1-2-4-17-12/h7-8,12H,1-6,9-10H2
InChIKeyBNIGZQBVTSNHEZ-UHFFFAOYSA-N
MW314.83 g/mol
LogP3.91
Rot. Bonds4

About 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine

5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 112815278) has the molecular formula C15H19ClO3S and a molecular weight of 314.83 g/mol. Its IUPAC name is 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID112815278
Molecular FormulaC15H19ClO3S
Molecular Weight314.83 g/mol
Exact Mass314.07
IUPAC Name5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc(CSCC2CCCCO2)cc2c1OCCO2
InChIInChI=1S/C15H19ClO3S/c16-13-7-11(8-14-15(13)19-6-5-18-14)9-20-10-12-3-1-2-4-17-12/h7-8,12H,1-6,9-10H2
InChIKeyBNIGZQBVTSNHEZ-UHFFFAOYSA-N
XLogP3.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.83
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopentanamine
CID 43087524
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 43217019
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclohexanamine
CID 43216998
2-chloro-5-(oxolan-2-ylmethylsulfanylmethyl)aniline
CID 106494229
5-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-1-cyclopentyltetrazole
CID 9467960
6-chloro-8-(2-propan-2-yloxyethylsulfanylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 78849205
2-[(2-chloro-4-fluorophenyl)methylsulfanylmethyl]oxolane
CID 112815253
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]oxan-3-amine
CID 63360473
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylcyclopentan-1-amine
CID 55173003
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]-N-propan-2-ylacetamide
CID 8970109
3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
CID 106496405

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine (CID 112815278) is 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine is Clc1cc(CSCC2CCCCO2)cc2c1OCCO2.
What is the InChIKey of 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is BNIGZQBVTSNHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO3S/c16-13-7-11(8-14-15(13)19-6-5-18-14)9-20-10-12-3-1-2-4-17-12/h7-8,12H,1-6,9-10H2.
What are the key properties of 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine?
5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 314.83 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(oxan-2-ylmethylsulfanylmethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 112815278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).