2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide

C14H19ClO4S — CID 104521297

IUPAC2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
SMILESCOc1ccc(OC)c(C(Cl)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C14H19ClO4S/c1-18-10-6-7-12(19-2)11(9-10)14(15)13-5-3-4-8-20(13,16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyBOMWATRXVUXYSN-UHFFFAOYSA-N
MW318.82 g/mol
LogP2.95
Rot. Bonds4

About 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide

2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521297) has the molecular formula C14H19ClO4S and a molecular weight of 318.82 g/mol. Its IUPAC name is 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521297
Molecular FormulaC14H19ClO4S
Molecular Weight318.82 g/mol
Exact Mass318.07
IUPAC Name2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
SMILESCOc1ccc(OC)c(C(Cl)C2CCCCS2(=O)=O)c1
InChIInChI=1S/C14H19ClO4S/c1-18-10-6-7-12(19-2)11(9-10)14(15)13-5-3-4-8-20(13,16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyBOMWATRXVUXYSN-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361
[(2,5-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105305124
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518335
2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
1-(5-chloro-2-methoxyphenyl)-1-(1,1-dioxothian-2-yl)-N-methylmethanamine
CID 104545857
2-[chloro-(2,5-dimethoxyphenyl)methyl]oxane
CID 62215354
(5-bromo-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518399
[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]hydrazine
CID 105300920
N-[(5-chloro-2-methoxyphenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104545953
[(1,1-dioxothian-2-yl)-(2-methoxy-5-methylphenyl)methyl]hydrazine
CID 105303562
[(1,1-dioxothian-2-yl)-(4-methoxy-2-methylphenyl)methyl]hydrazine
CID 105291598

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide (CID 104521297) is 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide is COc1ccc(OC)c(C(Cl)C2CCCCS2(=O)=O)c1.
What is the InChIKey of 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is BOMWATRXVUXYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO4S/c1-18-10-6-7-12(19-2)11(9-10)14(15)13-5-3-4-8-20(13,16)17/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide?
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 318.82 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).