2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide

C14H19ClO2S — CID 104521271

IUPAC2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1ccc(C(Cl)C2CCCCS2(=O)=O)cc1C
InChIInChI=1S/C14H19ClO2S/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-18(13,16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyBPSKXZHRDSZCKH-UHFFFAOYSA-N
MW286.82 g/mol
LogP3.55
Rot. Bonds2

About 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide

2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521271) has the molecular formula C14H19ClO2S and a molecular weight of 286.82 g/mol. Its IUPAC name is 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521271
Molecular FormulaC14H19ClO2S
Molecular Weight286.82 g/mol
Exact Mass286.08
IUPAC Name2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide
SMILESCc1ccc(C(Cl)C2CCCCS2(=O)=O)cc1C
InChIInChI=1S/C14H19ClO2S/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-18(13,16)17/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyBPSKXZHRDSZCKH-UHFFFAOYSA-N
XLogP3.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]thiane 1,1-dioxide
CID 104521707
2-[(4-bromophenyl)-chloromethyl]thiane 1,1-dioxide
CID 104521284
3-amino-2-(3,4-dimethylphenyl)-1-(1,1-dioxothian-2-yl)propan-1-ol
CID 104522717
(3-chloro-4-methylphenyl)-(1,1-dioxothian-2-yl)methanol
CID 107562253
2-[chloro-(2,5-difluoro-4-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521661
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
2-[chloro-(2,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521297
2-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521373
2-[chloro-(5-fluoro-2-methoxyphenyl)methyl]thiane 1,1-dioxide
CID 104521361
1-(1,1-dioxothian-2-yl)-1-(4-fluoro-3,5-dimethylphenyl)-N-methylmethanamine
CID 104518931
2-[chloro-(5-methylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 164655231
2-[chloro-(5-ethylthiophen-2-yl)methyl]thiane 1,1-dioxide
CID 104521280

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide (CID 104521271) is 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide is Cc1ccc(C(Cl)C2CCCCS2(=O)=O)cc1C.
What is the InChIKey of 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is BPSKXZHRDSZCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2S/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-18(13,16)17/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide?
2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 286.82 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(3,4-dimethylphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).