dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate

C10H18O4S — CID 171590206

IUPACdimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
SMILESCOC(=O)C(C)(C)CC(C)(S)C(=O)OC
InChIInChI=1S/C10H18O4S/c1-9(2,7(11)13-4)6-10(3,15)8(12)14-5/h15H,6H2,1-5H3
InChIKeyZGKRPPXXBMWPQZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.44
Rot. Bonds4

About dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate

dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate (PubChem CID 171590206) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate.

Molecular Properties

Compound Namedimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
PubChem CID171590206
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Namedimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate
SMILESCOC(=O)C(C)(C)CC(C)(S)C(=O)OC
InChIInChI=1S/C10H18O4S/c1-9(2,7(11)13-4)6-10(3,15)8(12)14-5/h15H,6H2,1-5H3
InChIKeyZGKRPPXXBMWPQZ-UHFFFAOYSA-N
XLogP1.44
TPSA52.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
1-O-methyl 5-O-tritio 2,2,4,4-tetramethylpentanedioate
CID 59391608
methyl 4-acetyloxy-2,2,4-trimethylpentanoate
CID 153354555
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 2-methyl-2-sulfanylnonadecanoate
CID 88720330
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060
dimethyl 2-butyl-2,4,4-trimethylpentanedioate
CID 18710794
methyl 3-[(3-methoxy-2,2-dimethyl-3-oxopropyl)diazenyl]-2,2-dimethylpropanoate
CID 141343255
azane;methyl 2,2-dimethyl-4-sulfanylbutanoate;hydrobromide
CID 173206443
methyl 4-(1,3-dihydroxypropan-2-yloxy)-2,2,4-trimethylpentanoate
CID 88943344
methyl 3-(dimethylamino)-2,2-dimethylpropanoate
CID 79623514
methane;methyl 2,2-dimethylbutanoate;molecular iodine
CID 158792911

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate?
The IUPAC name of dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate (CID 171590206) is dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate.
What is the SMILES notation for dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate?
The canonical SMILES for dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate is COC(=O)C(C)(C)CC(C)(S)C(=O)OC.
What is the InChIKey of dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate?
The InChIKey is ZGKRPPXXBMWPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-9(2,7(11)13-4)6-10(3,15)8(12)14-5/h15H,6H2,1-5H3.
What are the key properties of dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate?
dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate has a molecular weight of 234.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2,4-trimethyl-4-sulfanylpentanedioate is sourced from PubChem (CID 171590206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).