(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide

C7H11Cl3O3S — CID 40549384

IUPAC(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](OC[C@H](Cl)CCl)C1
InChIInChI=1S/C7H11Cl3O3S/c8-1-5(9)2-13-7-4-14(11,12)3-6(7)10/h5-7H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyOTBFJKBRVDCGDS-QYNIQEEDSA-N
MW281.59 g/mol
LogP1.25
Rot. Bonds4

About (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide

(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide (PubChem CID 40549384) has the molecular formula C7H11Cl3O3S and a molecular weight of 281.59 g/mol. Its IUPAC name is (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide
PubChem CID40549384
Molecular FormulaC7H11Cl3O3S
Molecular Weight281.59 g/mol
Exact Mass279.95
IUPAC Name(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide
SMILESO=S1(=O)C[C@@H](Cl)[C@@H](OC[C@H](Cl)CCl)C1
InChIInChI=1S/C7H11Cl3O3S/c8-1-5(9)2-13-7-4-14(11,12)3-6(7)10/h5-7H,1-4H2/t5-,6-,7+/m1/s1
InChIKeyOTBFJKBRVDCGDS-QYNIQEEDSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.59
LogP ≤ 51.25
H-Bond Donors ≤ 50
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 (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide?
The IUPAC name of (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide (CID 40549384) is (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide.
What is the SMILES notation for (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide?
The canonical SMILES for (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide is O=S1(=O)C[C@@H](Cl)[C@@H](OC[C@H](Cl)CCl)C1.
What is the InChIKey of (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide?
The InChIKey is OTBFJKBRVDCGDS-QYNIQEEDSA-N. The full InChI is InChI=1S/C7H11Cl3O3S/c8-1-5(9)2-13-7-4-14(11,12)3-6(7)10/h5-7H,1-4H2/t5-,6-,7+/m1/s1.
What are the key properties of (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide?
(3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide has a molecular weight of 281.59 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-chloro-4-[(2S)-2,3-dichloropropoxy]thiolane 1,1-dioxide is sourced from PubChem (CID 40549384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).