6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine

C11H13ClO2S — CID 165347689

IUPAC6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
SMILESCCSCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C11H13ClO2S/c1-2-15-6-9-4-10(12)3-8-5-13-7-14-11(8)9/h3-4H,2,5-7H2,1H3
InChIKeyQLIACIKCRRSABU-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.46
Rot. Bonds3

About 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine

6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine (PubChem CID 165347689) has the molecular formula C11H13ClO2S and a molecular weight of 244.74 g/mol. Its IUPAC name is 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
PubChem CID165347689
Molecular FormulaC11H13ClO2S
Molecular Weight244.74 g/mol
Exact Mass244.03
IUPAC Name6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
SMILESCCSCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C11H13ClO2S/c1-2-15-6-9-4-10(12)3-8-5-13-7-14-11(8)9/h3-4H,2,5-7H2,1H3
InChIKeyQLIACIKCRRSABU-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-diethylazanium chloride
CID 18528283
6-chloro-8-[(2,6-dichlorophenyl)sulfanylmethyl]-4H-1,3-benzodioxine
CID 7466968
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 112768996
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]aniline
CID 2803798
4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridine
CID 97237765
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-methyl-1H-1,2,4-triazole
CID 17458708
8-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanylmethyl]-6-fluoroquinoline
CID 112819128
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine?
The IUPAC name of 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine (CID 165347689) is 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine.
What is the SMILES notation for 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine?
The canonical SMILES for 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine is CCSCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine?
The InChIKey is QLIACIKCRRSABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2S/c1-2-15-6-9-4-10(12)3-8-5-13-7-14-11(8)9/h3-4H,2,5-7H2,1H3.
What are the key properties of 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine?
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine has a molecular weight of 244.74 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine is sourced from PubChem (CID 165347689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).