propan-2-yl 2-butylsulfanylacetate

C9H18O2S — CID 60716789

IUPACpropan-2-yl 2-butylsulfanylacetate
SMILESCCCCSCC(=O)OC(C)C
InChIInChI=1S/C9H18O2S/c1-4-5-6-12-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChIKeySEBVBJUEZFEHAT-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds6

About propan-2-yl 2-butylsulfanylacetate

propan-2-yl 2-butylsulfanylacetate (PubChem CID 60716789) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is propan-2-yl 2-butylsulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-butylsulfanylacetate
PubChem CID60716789
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namepropan-2-yl 2-butylsulfanylacetate
SMILESCCCCSCC(=O)OC(C)C
InChIInChI=1S/C9H18O2S/c1-4-5-6-12-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3
InChIKeySEBVBJUEZFEHAT-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-butylsulfanylacetate?
The IUPAC name of propan-2-yl 2-butylsulfanylacetate (CID 60716789) is propan-2-yl 2-butylsulfanylacetate.
What is the SMILES notation for propan-2-yl 2-butylsulfanylacetate?
The canonical SMILES for propan-2-yl 2-butylsulfanylacetate is CCCCSCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-butylsulfanylacetate?
The InChIKey is SEBVBJUEZFEHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-5-6-12-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3.
What are the key properties of propan-2-yl 2-butylsulfanylacetate?
propan-2-yl 2-butylsulfanylacetate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-butylsulfanylacetate is sourced from PubChem (CID 60716789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).