(1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate

C12H24O3S — CID 2895470

IUPAC(1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate
SMILESCCCCSCC(COC(C)C)OC(C)=O
InChIInChI=1S/C12H24O3S/c1-5-6-7-16-9-12(15-11(4)13)8-14-10(2)3/h10,12H,5-9H2,1-4H3
InChIKeyQPPPCVIPIYILKC-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.88
Rot. Bonds9

About (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate

(1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate (PubChem CID 2895470) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate
PubChem CID2895470
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name(1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate
SMILESCCCCSCC(COC(C)C)OC(C)=O
InChIInChI=1S/C12H24O3S/c1-5-6-7-16-9-12(15-11(4)13)8-14-10(2)3/h10,12H,5-9H2,1-4H3
InChIKeyQPPPCVIPIYILKC-UHFFFAOYSA-N
XLogP2.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate?
The IUPAC name of (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate (CID 2895470) is (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate.
What is the SMILES notation for (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate?
The canonical SMILES for (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate is CCCCSCC(COC(C)C)OC(C)=O.
What is the InChIKey of (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate?
The InChIKey is QPPPCVIPIYILKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-5-6-7-16-9-12(15-11(4)13)8-14-10(2)3/h10,12H,5-9H2,1-4H3.
What are the key properties of (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate?
(1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate has a molecular weight of 248.39 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfanyl-3-propan-2-yloxypropan-2-yl) acetate is sourced from PubChem (CID 2895470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).