2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate

C7H13ClO3S2 — CID 58493606

IUPAC2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate
SMILESCOCCSSCCOC(=O)CCl
InChIInChI=1S/C7H13ClO3S2/c1-10-2-4-12-13-5-3-11-7(9)6-8/h2-6H2,1H3
InChIKeyTWBVXFDCHUSTAB-UHFFFAOYSA-N
MW244.76 g/mol
LogP1.80
Rot. Bonds8

About 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate

2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate (PubChem CID 58493606) has the molecular formula C7H13ClO3S2 and a molecular weight of 244.76 g/mol. Its IUPAC name is 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate
PubChem CID58493606
Molecular FormulaC7H13ClO3S2
Molecular Weight244.76 g/mol
Exact Mass244.00
IUPAC Name2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate
SMILESCOCCSSCCOC(=O)CCl
InChIInChI=1S/C7H13ClO3S2/c1-10-2-4-12-13-5-3-11-7(9)6-8/h2-6H2,1H3
InChIKeyTWBVXFDCHUSTAB-UHFFFAOYSA-N
XLogP1.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 51.80
H-Bond Donors ≤ 50
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': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethyldisulfanyl)ethyl prop-2-enoate
CID 139453919
2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
CID 139213482
12-acetylsulfanyldodecyl 2-chloroacetate
CID 101437567
2-[2-(2-methoxyethyldisulfanyl)ethoxycarbonylamino]ethyl prop-2-enoate
CID 139453995
1-methoxy-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyldisulfanyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethane
CID 102414986
1-(ethyldisulfanyl)-2-methoxyethane
CID 58608020
ethyl 2-chloroacetate
CID 7751
methyl 9-(2-chloroacetyl)oxynonanoate
CID 161447309
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
CID 158543968
2-(2-methoxyethyldisulfanyl)ethyl 4-(dimethylamino)benzoate
CID 155017111
4-(methylamino)butyl 2-chloroacetate
CID 161447305
2-[2-(2-chloroacetyl)oxyethylsulfonyl]ethyl 2-chloroacetate
CID 25113253

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate?
The IUPAC name of 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate (CID 58493606) is 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate.
What is the SMILES notation for 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate?
The canonical SMILES for 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate is COCCSSCCOC(=O)CCl.
What is the InChIKey of 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate?
The InChIKey is TWBVXFDCHUSTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3S2/c1-10-2-4-12-13-5-3-11-7(9)6-8/h2-6H2,1H3.
What are the key properties of 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate?
2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate has a molecular weight of 244.76 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyldisulfanyl)ethyl 2-chloroacetate is sourced from PubChem (CID 58493606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).