butylsulfanylmethyl 6-acetyloxyhexanoate

C13H24O4S — CID 174908877

IUPACbutylsulfanylmethyl 6-acetyloxyhexanoate
SMILESCCCCSCOC(=O)CCCCCOC(C)=O
InChIInChI=1S/C13H24O4S/c1-3-4-10-18-11-17-13(15)8-6-5-7-9-16-12(2)14/h3-11H2,1-2H3
InChIKeyIDFAXMDSBPDDRW-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.14
Rot. Bonds11

About butylsulfanylmethyl 6-acetyloxyhexanoate

butylsulfanylmethyl 6-acetyloxyhexanoate (PubChem CID 174908877) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is butylsulfanylmethyl 6-acetyloxyhexanoate.

Molecular Properties

Compound Namebutylsulfanylmethyl 6-acetyloxyhexanoate
PubChem CID174908877
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namebutylsulfanylmethyl 6-acetyloxyhexanoate
SMILESCCCCSCOC(=O)CCCCCOC(C)=O
InChIInChI=1S/C13H24O4S/c1-3-4-10-18-11-17-13(15)8-6-5-7-9-16-12(2)14/h3-11H2,1-2H3
InChIKeyIDFAXMDSBPDDRW-UHFFFAOYSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylsulfanylmethyl 6-acetyloxyhexanoate?
The IUPAC name of butylsulfanylmethyl 6-acetyloxyhexanoate (CID 174908877) is butylsulfanylmethyl 6-acetyloxyhexanoate.
What is the SMILES notation for butylsulfanylmethyl 6-acetyloxyhexanoate?
The canonical SMILES for butylsulfanylmethyl 6-acetyloxyhexanoate is CCCCSCOC(=O)CCCCCOC(C)=O.
What is the InChIKey of butylsulfanylmethyl 6-acetyloxyhexanoate?
The InChIKey is IDFAXMDSBPDDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4S/c1-3-4-10-18-11-17-13(15)8-6-5-7-9-16-12(2)14/h3-11H2,1-2H3.
What are the key properties of butylsulfanylmethyl 6-acetyloxyhexanoate?
butylsulfanylmethyl 6-acetyloxyhexanoate has a molecular weight of 276.40 g/mol, XLogP of 3.14, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfanylmethyl 6-acetyloxyhexanoate is sourced from PubChem (CID 174908877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).