(2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium

C13H18ClO3S+ — CID 147375004

IUPAC(2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
SMILESCC(C)(C)OC(=O)C[S+](O)Cc1ccccc1Cl
InChIInChI=1S/C13H18ClO3S/c1-13(2,3)17-12(15)9-18(16)8-10-6-4-5-7-11(10)14/h4-7,16H,8-9H2,1-3H3/q+1
InChIKeyDJVMTQHBJGZUTQ-UHFFFAOYSA-N
MW289.80 g/mol
LogP3.27
Rot. Bonds4

About (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium

(2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium (PubChem CID 147375004) has the molecular formula C13H18ClO3S+ and a molecular weight of 289.80 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
PubChem CID147375004
Molecular FormulaC13H18ClO3S+
Molecular Weight289.80 g/mol
Exact Mass289.07
IUPAC Name(2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium
SMILESCC(C)(C)OC(=O)C[S+](O)Cc1ccccc1Cl
InChIInChI=1S/C13H18ClO3S/c1-13(2,3)17-12(15)9-18(16)8-10-6-4-5-7-11(10)14/h4-7,16H,8-9H2,1-3H3/q+1
InChIKeyDJVMTQHBJGZUTQ-UHFFFAOYSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium?
The IUPAC name of (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium (CID 147375004) is (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium.
What is the SMILES notation for (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium?
The canonical SMILES for (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium is CC(C)(C)OC(=O)C[S+](O)Cc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium?
The InChIKey is DJVMTQHBJGZUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClO3S/c1-13(2,3)17-12(15)9-18(16)8-10-6-4-5-7-11(10)14/h4-7,16H,8-9H2,1-3H3/q+1.
What are the key properties of (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium?
(2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium has a molecular weight of 289.80 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-hydroxy-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanium is sourced from PubChem (CID 147375004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).