(1-butan-2-ylsulfanyl-4-methylpentyl) propanoate

C13H26O2S — CID 57174713

IUPAC(1-butan-2-ylsulfanyl-4-methylpentyl) propanoate
SMILESCCC(=O)OC(CCC(C)C)SC(C)CC
InChIInChI=1S/C13H26O2S/c1-6-11(5)16-13(9-8-10(3)4)15-12(14)7-2/h10-11,13H,6-9H2,1-5H3
InChIKeyVISPAVFUIZYDTG-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.23
Rot. Bonds8

About (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate

(1-butan-2-ylsulfanyl-4-methylpentyl) propanoate (PubChem CID 57174713) has the molecular formula C13H26O2S and a molecular weight of 246.42 g/mol. Its IUPAC name is (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate.

Molecular Properties

Compound Name(1-butan-2-ylsulfanyl-4-methylpentyl) propanoate
PubChem CID57174713
Molecular FormulaC13H26O2S
Molecular Weight246.42 g/mol
Exact Mass246.17
IUPAC Name(1-butan-2-ylsulfanyl-4-methylpentyl) propanoate
SMILESCCC(=O)OC(CCC(C)C)SC(C)CC
InChIInChI=1S/C13H26O2S/c1-6-11(5)16-13(9-8-10(3)4)15-12(14)7-2/h10-11,13H,6-9H2,1-5H3
InChIKeyVISPAVFUIZYDTG-UHFFFAOYSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate?
The IUPAC name of (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate (CID 57174713) is (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate.
What is the SMILES notation for (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate?
The canonical SMILES for (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate is CCC(=O)OC(CCC(C)C)SC(C)CC.
What is the InChIKey of (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate?
The InChIKey is VISPAVFUIZYDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2S/c1-6-11(5)16-13(9-8-10(3)4)15-12(14)7-2/h10-11,13H,6-9H2,1-5H3.
What are the key properties of (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate?
(1-butan-2-ylsulfanyl-4-methylpentyl) propanoate has a molecular weight of 246.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-ylsulfanyl-4-methylpentyl) propanoate is sourced from PubChem (CID 57174713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).