1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine

C17H25ClO3S — CID 70605990

IUPAC1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine
SMILESCCC(CCCCl)C1(C)OSCc2cc(OC)c(OC)cc21
InChIInChI=1S/C17H25ClO3S/c1-5-13(7-6-8-18)17(2)14-10-16(20-4)15(19-3)9-12(14)11-22-21-17/h9-10,13H,5-8,11H2,1-4H3
InChIKeySOVXWIJUQILEQT-UHFFFAOYSA-N
MW344.90 g/mol
LogP5.14
Rot. Bonds7

About 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine

1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine (PubChem CID 70605990) has the molecular formula C17H25ClO3S and a molecular weight of 344.90 g/mol. Its IUPAC name is 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine.

Molecular Properties

Compound Name1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine
PubChem CID70605990
Molecular FormulaC17H25ClO3S
Molecular Weight344.90 g/mol
Exact Mass344.12
IUPAC Name1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine
SMILESCCC(CCCCl)C1(C)OSCc2cc(OC)c(OC)cc21
InChIInChI=1S/C17H25ClO3S/c1-5-13(7-6-8-18)17(2)14-10-16(20-4)15(19-3)9-12(14)11-22-21-17/h9-10,13H,5-8,11H2,1-4H3
InChIKeySOVXWIJUQILEQT-UHFFFAOYSA-N
XLogP5.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.90
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine?
The IUPAC name of 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine (CID 70605990) is 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine.
What is the SMILES notation for 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine?
The canonical SMILES for 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine is CCC(CCCCl)C1(C)OSCc2cc(OC)c(OC)cc21.
What is the InChIKey of 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine?
The InChIKey is SOVXWIJUQILEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO3S/c1-5-13(7-6-8-18)17(2)14-10-16(20-4)15(19-3)9-12(14)11-22-21-17/h9-10,13H,5-8,11H2,1-4H3.
What are the key properties of 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine?
1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine has a molecular weight of 344.90 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chlorohexan-3-yl)-6,7-dimethoxy-1-methyl-4H-2,3-benzoxathiine is sourced from PubChem (CID 70605990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).