3-sulfanylpropyl 2,2-dimethylbutanoate

C9H18O2S — CID 89322969

IUPAC3-sulfanylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS
InChIInChI=1S/C9H18O2S/c1-4-9(2,3)8(10)11-6-5-7-12/h12H,4-7H2,1-3H3
InChIKeyBXCYLBZBIXOTGH-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.29
Rot. Bonds5

About 3-sulfanylpropyl 2,2-dimethylbutanoate

3-sulfanylpropyl 2,2-dimethylbutanoate (PubChem CID 89322969) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 3-sulfanylpropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-sulfanylpropyl 2,2-dimethylbutanoate
PubChem CID89322969
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name3-sulfanylpropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS
InChIInChI=1S/C9H18O2S/c1-4-9(2,3)8(10)11-6-5-7-12/h12H,4-7H2,1-3H3
InChIKeyBXCYLBZBIXOTGH-UHFFFAOYSA-N
XLogP2.29
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
pentyl 2,2-dimethylbutanoate
CID 59940538
3-aminopropyl 2,2-dimethylbutanoate
CID 88947753
tridecyl 2,2-dimethylbutanoate
CID 59651442
3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propyl 2,2-dimethylbutanoate
CID 140829607
4-(dimethylamino)butyl 2,2-dimethylbutanoate
CID 58545338
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
3-formyloxypropyl 2,2-dimethylbutanoate
CID 88578941
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261
3-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 23396729

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropyl 2,2-dimethylbutanoate?
The IUPAC name of 3-sulfanylpropyl 2,2-dimethylbutanoate (CID 89322969) is 3-sulfanylpropyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-sulfanylpropyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-sulfanylpropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCS.
What is the InChIKey of 3-sulfanylpropyl 2,2-dimethylbutanoate?
The InChIKey is BXCYLBZBIXOTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-9(2,3)8(10)11-6-5-7-12/h12H,4-7H2,1-3H3.
What are the key properties of 3-sulfanylpropyl 2,2-dimethylbutanoate?
3-sulfanylpropyl 2,2-dimethylbutanoate has a molecular weight of 190.31 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 89322969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).