(2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol

C16H15ClO3S — CID 46205413

IUPAC(2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccccc2[C@](O)(c2ccccc2)[C@@H]1CCCl
InChIInChI=1S/C16H15ClO3S/c17-11-10-15-16(18,12-6-2-1-3-7-12)13-8-4-5-9-14(13)21(15,19)20/h1-9,15,18H,10-11H2/t15-,16+/m0/s1
InChIKeyDZKABRWKKMTQBO-JKSUJKDBSA-N
MW322.81 g/mol
LogP2.71
Rot. Bonds3

About (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol

(2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol (PubChem CID 46205413) has the molecular formula C16H15ClO3S and a molecular weight of 322.81 g/mol. Its IUPAC name is (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol
PubChem CID46205413
Molecular FormulaC16H15ClO3S
Molecular Weight322.81 g/mol
Exact Mass322.04
IUPAC Name(2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol
SMILESO=S1(=O)c2ccccc2[C@](O)(c2ccccc2)[C@@H]1CCCl
InChIInChI=1S/C16H15ClO3S/c17-11-10-15-16(18,12-6-2-1-3-7-12)13-8-4-5-9-14(13)21(15,19)20/h1-9,15,18H,10-11H2/t15-,16+/m0/s1
InChIKeyDZKABRWKKMTQBO-JKSUJKDBSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol?
The IUPAC name of (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol (CID 46205413) is (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol.
What is the SMILES notation for (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol?
The canonical SMILES for (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol is O=S1(=O)c2ccccc2[C@](O)(c2ccccc2)[C@@H]1CCCl.
What is the InChIKey of (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol?
The InChIKey is DZKABRWKKMTQBO-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H15ClO3S/c17-11-10-15-16(18,12-6-2-1-3-7-12)13-8-4-5-9-14(13)21(15,19)20/h1-9,15,18H,10-11H2/t15-,16+/m0/s1.
What are the key properties of (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol?
(2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol has a molecular weight of 322.81 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2-chloroethyl)-1,1-dioxo-3-phenyl-2H-1-benzothiophen-3-ol is sourced from PubChem (CID 46205413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).