3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide

C12H14BrClO4S — CID 54914834

IUPAC3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
SMILESCOc1cc(CBr)cc(Cl)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrClO4S/c1-17-11-5-8(6-13)4-10(14)12(11)18-9-2-3-19(15,16)7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeySMZFIADANGITGD-UHFFFAOYSA-N
MW369.66 g/mol
LogP2.81
Rot. Bonds4

About 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide

3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide (PubChem CID 54914834) has the molecular formula C12H14BrClO4S and a molecular weight of 369.66 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
PubChem CID54914834
Molecular FormulaC12H14BrClO4S
Molecular Weight369.66 g/mol
Exact Mass367.95
IUPAC Name3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide
SMILESCOc1cc(CBr)cc(Cl)c1OC1CCS(=O)(=O)C1
InChIInChI=1S/C12H14BrClO4S/c1-17-11-5-8(6-13)4-10(14)12(11)18-9-2-3-19(15,16)7-9/h4-5,9H,2-3,6-7H2,1H3
InChIKeySMZFIADANGITGD-UHFFFAOYSA-N
XLogP2.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.66
LogP ≤ 52.81
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-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
CID 61057142
1-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]propan-2-amine
CID 61057801
3-[4-(bromomethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914835
2-[3-bromo-4-(1,1-dioxothiolan-3-yl)oxy-5-ethoxyphenyl]ethanamine
CID 61057141
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
CID 84798852
3-[4-(chloromethyl)-2,6-dimethylphenoxy]thiolane 1,1-dioxide
CID 54914785
3-[4-(bromomethyl)-2-fluorophenoxy]thiolane 1,1-dioxide
CID 107691677
5-(bromomethyl)-1-chloro-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63536015
5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65456921
O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318
[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
CID 63937215
N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-methoxyphenyl]methyl]cyclopropanamine
CID 61057658

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide (CID 54914834) is 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide is COc1cc(CBr)cc(Cl)c1OC1CCS(=O)(=O)C1.
What is the InChIKey of 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide?
The InChIKey is SMZFIADANGITGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO4S/c1-17-11-5-8(6-13)4-10(14)12(11)18-9-2-3-19(15,16)7-9/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide?
3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide has a molecular weight of 369.66 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2-chloro-6-methoxyphenoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 54914834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).