6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine

C14H19ClO4S — CID 97234871

IUPAC6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOCCCCC[S@](=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H19ClO4S/c1-17-5-3-2-4-8-20(16)14-10-13-12(9-11(14)15)18-6-7-19-13/h9-10H,2-8H2,1H3/t20-/m0/s1
InChIKeyPVWJRZRWAWRKKA-FQEVSTJZSA-N
MW318.82 g/mol
LogP3.04
Rot. Bonds7

About 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine

6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 97234871) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID97234871
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Name6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine
SMILESCOCCCCC[S@](=O)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C14H19ClO4S/c1-17-5-3-2-4-8-20(16)14-10-13-12(9-11(14)15)18-6-7-19-13/h9-10H,2-8H2,1H3/t20-/m0/s1
InChIKeyPVWJRZRWAWRKKA-FQEVSTJZSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine (CID 97234871) is 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine is COCCCCC[S@](=O)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is PVWJRZRWAWRKKA-FQEVSTJZSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-17-5-3-2-4-8-20(16)14-10-13-12(9-11(14)15)18-6-7-19-13/h9-10H,2-8H2,1H3/t20-/m0/s1.
What are the key properties of 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine?
6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 318.82 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(S)-5-methoxypentylsulfinyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 97234871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).