diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate

C14H20Cl2O8S2 — CID 10837297

IUPACdiethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
SMILESCCOC(=O)C(Cl)(SSC(Cl)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20Cl2O8S2/c1-5-21-9(17)13(15,10(18)22-6-2)25-26-14(16,11(19)23-7-3)12(20)24-8-4/h5-8H2,1-4H3
InChIKeyJQQHJBOAAMRPCS-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.49
Rot. Bonds11

About diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate

diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate (PubChem CID 10837297) has the molecular formula C14H20Cl2O8S2 and a molecular weight of 451.35 g/mol. Its IUPAC name is diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
PubChem CID10837297
Molecular FormulaC14H20Cl2O8S2
Molecular Weight451.35 g/mol
Exact Mass450.00
IUPAC Namediethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
SMILESCCOC(=O)C(Cl)(SSC(Cl)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H20Cl2O8S2/c1-5-21-9(17)13(15,10(18)22-6-2)25-26-14(16,11(19)23-7-3)12(20)24-8-4/h5-8H2,1-4H3
InChIKeyJQQHJBOAAMRPCS-UHFFFAOYSA-N
XLogP2.49
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

bis(2,2,2-trichloroethyl) 2-chloro-2-[[2-chloro-1,3-dioxo-1,3-bis(2,2,2-trichloroethoxy)propan-2-yl]disulfanyl]propanedioate
CID 10941912
ethyl 2,2-dichlorohexanoate
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diethyl 2,2-bis[[chloro(difluoro)methyl]sulfanyl]propanedioate
CID 12639396
diethyl 2-chloro-2-formylpropanedioate
CID 13315764
ethyl 2-chloro-2-methoxypropanoate
CID 139826833
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
diethyl 2-chloro-2-(2-chloroethyl)propanedioate
CID 12521129
diethyl 4-chloro-2,2,4-trimethylhexanedioate
CID 131861412
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,2-dichloro-3,3-diethoxypropanoate
CID 14926947
ethyl 2-chloro-2-hydroxybut-3-enoate
CID 139833562
diethyl 2-[(2R)-butan-2-yl]-2-chloropropanedioate
CID 640280

Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
The IUPAC name of diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate (CID 10837297) is diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate.
What is the SMILES notation for diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
The canonical SMILES for diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate is CCOC(=O)C(Cl)(SSC(Cl)(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
The InChIKey is JQQHJBOAAMRPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2O8S2/c1-5-21-9(17)13(15,10(18)22-6-2)25-26-14(16,11(19)23-7-3)12(20)24-8-4/h5-8H2,1-4H3.
What are the key properties of diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate?
diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate has a molecular weight of 451.35 g/mol, XLogP of 2.49, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate is sourced from PubChem (CID 10837297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).