2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane

C13H16ClNO2S — CID 66234676

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane
SMILESCC1CCSC(c2cc(Cl)c3c(c2)OCCO3)N1
InChIInChI=1S/C13H16ClNO2S/c1-8-2-5-18-13(15-8)9-6-10(14)12-11(7-9)16-3-4-17-12/h6-8,13,15H,2-5H2,1H3
InChIKeyRRLAAEWJLWKLNY-UHFFFAOYSA-N
MW285.80 g/mol
LogP3.22
Rot. Bonds1

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane (PubChem CID 66234676) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane
PubChem CID66234676
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane
SMILESCC1CCSC(c2cc(Cl)c3c(c2)OCCO3)N1
InChIInChI=1S/C13H16ClNO2S/c1-8-2-5-18-13(15-8)9-6-10(14)12-11(7-9)16-3-4-17-12/h6-8,13,15H,2-5H2,1H3
InChIKeyRRLAAEWJLWKLNY-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane (CID 66234676) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane is CC1CCSC(c2cc(Cl)c3c(c2)OCCO3)N1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane?
The InChIKey is RRLAAEWJLWKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-8-2-5-18-13(15-8)9-6-10(14)12-11(7-9)16-3-4-17-12/h6-8,13,15H,2-5H2,1H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane has a molecular weight of 285.80 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methyl-1,3-thiazinane is sourced from PubChem (CID 66234676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).