ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate

C7H13ClO3S — CID 142554526

IUPACethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)COSCl
InChIInChI=1S/C7H13ClO3S/c1-4-10-6(9)7(2,3)5-11-12-8/h4-5H2,1-3H3
InChIKeyHIXXFGKLASUUNT-UHFFFAOYSA-N
MW212.70 g/mol
LogP2.39
Rot. Bonds5

About ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate

ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate (PubChem CID 142554526) has the molecular formula C7H13ClO3S and a molecular weight of 212.70 g/mol. Its IUPAC name is ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
PubChem CID142554526
Molecular FormulaC7H13ClO3S
Molecular Weight212.70 g/mol
Exact Mass212.03
IUPAC Nameethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)COSCl
InChIInChI=1S/C7H13ClO3S/c1-4-10-6(9)7(2,3)5-11-12-8/h4-5H2,1-3H3
InChIKeyHIXXFGKLASUUNT-UHFFFAOYSA-N
XLogP2.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.70
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 5-chloro-2,2,4,4-tetramethyl-5-oxopentanoate
CID 134256135
ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate
CID 177089337
ethyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 129270991
ethyl 4-fluorosulfanyl-2,2,4-trimethylpentanoate
CID 129205535
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
diethyl 4-chloro-2,2,4-trimethylhexanedioate
CID 131861412
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
ethyl 4-azido-2,2-dimethylbutanoate
CID 150968965

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate (CID 142554526) is ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)COSCl.
What is the InChIKey of ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate?
The InChIKey is HIXXFGKLASUUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClO3S/c1-4-10-6(9)7(2,3)5-11-12-8/h4-5H2,1-3H3.
What are the key properties of ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate?
ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate has a molecular weight of 212.70 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 142554526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).