S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate

C12H22O3S2 — CID 88692137

IUPACS-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCOCSC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3S2/c1-11(2,3)9(13)16-7-15-8-17-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyJVDCDLBLGGENFJ-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.53
Rot. Bonds4

About S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate

S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate (PubChem CID 88692137) has the molecular formula C12H22O3S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
PubChem CID88692137
Molecular FormulaC12H22O3S2
Molecular Weight278.44 g/mol
Exact Mass278.10
IUPAC NameS-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCOCSC(=O)C(C)(C)C
InChIInChI=1S/C12H22O3S2/c1-11(2,3)9(13)16-7-15-8-17-10(14)12(4,5)6/h7-8H2,1-6H3
InChIKeyJVDCDLBLGGENFJ-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(2-hydroxyethoxymethyl) 2,2-dimethylpropanethioate
CID 118964705
S-[2-(2-hydroxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 58533816
S-[2-(2-phosphanyloxyethoxy)ethyl] 2,2-dimethylpropanethioate
CID 143969845
S-butyl 2,2-dimethylpropanethioate
CID 12634487
S-[2-[bis[[2-(2,2-dimethylpropanoylsulfanyl)ethylamino]oxy]phosphoryloxyamino]ethyl] 2,2-dimethylpropanethioate
CID 141213643
S-(hydroxymethoxymethoxymethyl) 3-amino-2,2-dimethylpropanethioate
CID 118964742
S-[2-[bis[di(propan-2-yl)amino]phosphanyloxymethoxy]ethyl] 2,2-dimethylpropanethioate
CID 45377371
trimethylsilyl 5-(2,2-dimethylpropanoylsulfanyl)pent-3-ynoate
CID 10902229
S-phenacyl 2,2-dimethylpropanethioate
CID 161413927
2-(2,2-dimethylpropanoylsulfanyl)ethoxy-N,N-di(propan-2-yl)phosphonamidous acid
CID 15870030
S-[(2R)-2-(hydroxymethoxycarbonylamino)butyl] 2,2-dimethylpropanethioate;molecular hydrogen
CID 145328502
1-[(4,4-dimethyl-3-oxopentyl)disulfanyl]-4,4-dimethylpentan-3-one
CID 118403333

Frequently Asked Questions

What is the IUPAC name of S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate?
The IUPAC name of S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate (CID 88692137) is S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate.
What is the SMILES notation for S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate?
The canonical SMILES for S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCOCSC(=O)C(C)(C)C.
What is the InChIKey of S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate?
The InChIKey is JVDCDLBLGGENFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S2/c1-11(2,3)9(13)16-7-15-8-17-10(14)12(4,5)6/h7-8H2,1-6H3.
What are the key properties of S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate?
S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate has a molecular weight of 278.44 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2,2-dimethylpropanoylsulfanylmethoxymethyl) 2,2-dimethylpropanethioate is sourced from PubChem (CID 88692137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).