3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol

C13H17ClO3S — CID 66138360

IUPAC3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H17ClO3S/c1-9(2-3-15)18-7-11-5-12(14)4-10-6-16-8-17-13(10)11/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyJLQJQOYSJAUMDF-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.21
Rot. Bonds5

About 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol

3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol (PubChem CID 66138360) has the molecular formula C13H17ClO3S and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
PubChem CID66138360
Molecular FormulaC13H17ClO3S
Molecular Weight288.80 g/mol
Exact Mass288.06
IUPAC Name3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
SMILESCC(CCO)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H17ClO3S/c1-9(2-3-15)18-7-11-5-12(14)4-10-6-16-8-17-13(10)11/h4-5,9,15H,2-3,6-8H2,1H3
InChIKeyJLQJQOYSJAUMDF-UHFFFAOYSA-N
XLogP3.21
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol with MolForge

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Related Compounds

(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2-hydroxyethyl)amino]ethanol
CID 60686621
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-(2,2-difluoroethyl)amino]ethanol
CID 107485502

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol (CID 66138360) is 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol is CC(CCO)SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol?
The InChIKey is JLQJQOYSJAUMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO3S/c1-9(2-3-15)18-7-11-5-12(14)4-10-6-16-8-17-13(10)11/h4-5,9,15H,2-3,6-8H2,1H3.
What are the key properties of 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol?
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol has a molecular weight of 288.80 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66138360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).