1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol

C7H15Cl3O3S2 — CID 88681184

IUPAC1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol
SMILESClCCSOSCCCl.OCC(O)CCl
InChIInChI=1S/C4H8Cl2OS2.C3H7ClO2/c5-1-3-8-7-9-4-2-6;4-1-3(6)2-5/h1-4H2;3,5-6H,1-2H2
InChIKeyNWGDXKFJAZEDHE-UHFFFAOYSA-N
MW317.69 g/mol
LogP2.36
Rot. Bonds8

About 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol

1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol (PubChem CID 88681184) has the molecular formula C7H15Cl3O3S2 and a molecular weight of 317.69 g/mol. Its IUPAC name is 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol.

Molecular Properties

Compound Name1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol
PubChem CID88681184
Molecular FormulaC7H15Cl3O3S2
Molecular Weight317.69 g/mol
Exact Mass315.95
IUPAC Name1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol
SMILESClCCSOSCCCl.OCC(O)CCl
InChIInChI=1S/C4H8Cl2OS2.C3H7ClO2/c5-1-3-8-7-9-4-2-6;4-1-3(6)2-5/h1-4H2;3,5-6H,1-2H2
InChIKeyNWGDXKFJAZEDHE-UHFFFAOYSA-N
XLogP2.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.69
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-4-chlorobutane-1,3-diol
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CID 153325240

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol?
The IUPAC name of 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol (CID 88681184) is 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol.
What is the SMILES notation for 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol?
The canonical SMILES for 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol is ClCCSOSCCCl.OCC(O)CCl.
What is the InChIKey of 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol?
The InChIKey is NWGDXKFJAZEDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl2OS2.C3H7ClO2/c5-1-3-8-7-9-4-2-6;4-1-3(6)2-5/h1-4H2;3,5-6H,1-2H2.
What are the key properties of 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol?
1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol has a molecular weight of 317.69 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-chloroethylsulfanyloxysulfanyl)ethane;3-chloropropane-1,2-diol is sourced from PubChem (CID 88681184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).