2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide

C15H21BrO3S — CID 104521504

IUPAC2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
SMILESCC(C)Oc1ccc(C(Br)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H21BrO3S/c1-11(2)19-13-8-6-12(7-9-13)15(16)14-5-3-4-10-20(14,17)18/h6-9,11,14-15H,3-5,10H2,1-2H3
InChIKeySRYYNOVUHINFDN-UHFFFAOYSA-N
MW361.30 g/mol
LogP3.88
Rot. Bonds4

About 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide

2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide (PubChem CID 104521504) has the molecular formula C15H21BrO3S and a molecular weight of 361.30 g/mol. Its IUPAC name is 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
PubChem CID104521504
Molecular FormulaC15H21BrO3S
Molecular Weight361.30 g/mol
Exact Mass360.04
IUPAC Name2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide
SMILESCC(C)Oc1ccc(C(Br)C2CCCCS2(=O)=O)cc1
InChIInChI=1S/C15H21BrO3S/c1-11(2)19-13-8-6-12(7-9-13)15(16)14-5-3-4-10-20(14,17)18/h6-9,11,14-15H,3-5,10H2,1-2H3
InChIKeySRYYNOVUHINFDN-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(3,4-diethylphenyl)methyl]thiane 1,1-dioxide
CID 104521706
2-[bromo-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]thiane 1,1-dioxide
CID 107294474
(2,4-dimethoxyphenyl)-(1,1-dioxothian-2-yl)methanamine
CID 104518335
1-[chloro(cyclobutyl)methyl]-4-propan-2-yloxybenzene
CID 61085826
2-cyclopentyl-1-(4-propan-2-yloxyphenyl)ethanol
CID 61086888
bromo-(4-propan-2-yloxyphenyl)methanamine
CID 116947610
N-cyclopentyloxy-1-(4-propan-2-yloxyphenyl)ethanamine
CID 83229574
1-[bromo-(4-propan-2-yloxyphenyl)methyl]-4-propan-2-ylbenzene
CID 63441254
N-[cyclopentyl-(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 43492157
1-propan-2-yl-4-(4-propan-2-yloxyphenoxy)benzene
CID 126761972
2-(cyclohexylamino)-2-(4-propan-2-yloxyphenyl)acetamide
CID 60997329
2-(cyclohexylamino)-2-(4-propan-2-yloxyphenyl)acetic acid
CID 60998431

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide?
The IUPAC name of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide (CID 104521504) is 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide.
What is the SMILES notation for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide?
The canonical SMILES for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide is CC(C)Oc1ccc(C(Br)C2CCCCS2(=O)=O)cc1.
What is the InChIKey of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide?
The InChIKey is SRYYNOVUHINFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO3S/c1-11(2)19-13-8-6-12(7-9-13)15(16)14-5-3-4-10-20(14,17)18/h6-9,11,14-15H,3-5,10H2,1-2H3.
What are the key properties of 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide?
2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide has a molecular weight of 361.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-propan-2-yloxyphenyl)methyl]thiane 1,1-dioxide is sourced from PubChem (CID 104521504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).