methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate

C14H20O4S — CID 11140636

IUPACmethyl 2,2-dimethoxy-4-phenylsulfanylpentanoate
SMILESCOC(=O)C(CC(C)Sc1ccccc1)(OC)OC
InChIInChI=1S/C14H20O4S/c1-11(19-12-8-6-5-7-9-12)10-14(17-3,18-4)13(15)16-2/h5-9,11H,10H2,1-4H3
InChIKeyXNVACVHCAUKJQA-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.72
Rot. Bonds7

About methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate

methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate (PubChem CID 11140636) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethoxy-4-phenylsulfanylpentanoate
PubChem CID11140636
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Namemethyl 2,2-dimethoxy-4-phenylsulfanylpentanoate
SMILESCOC(=O)C(CC(C)Sc1ccccc1)(OC)OC
InChIInChI=1S/C14H20O4S/c1-11(19-12-8-6-5-7-9-12)10-14(17-3,18-4)13(15)16-2/h5-9,11H,10H2,1-4H3
InChIKeyXNVACVHCAUKJQA-UHFFFAOYSA-N
XLogP2.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl-4-(phenylthio)butanoate
CID 12718409
Butyric acid, 3-(phenylthio)-, methyl ester
CID 10750953
Butanoic acid, 2-(phenylthio)-, ethyl ester
CID 11107005
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Methyl 6-phenylsulfanylhexanoate
CID 13839703
Ethyl 3-[(4-fluorophenyl)sulfanyl]-2,4-dioxopentanoate
CID 60012172
Methyl 5-(2-fluorophenyl)sulfanylpentanoate
CID 90703065
Methyl 5-(4-fluorophenyl)sulfanylpentanoate
CID 130113560
Methyl 3-oxo-5-(phenylsulfanyl)pentanoate
CID 12764772
Ethyl 2-phenylsulfanylpent-4-enoate
CID 10082846
1-(Phenylsulfanyl)ethyl butanoate
CID 71348497
2-Phenylsulfanylethyl pentanoate
CID 169880890

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate?
The IUPAC name of methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate (CID 11140636) is methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate.
What is the SMILES notation for methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate?
The canonical SMILES for methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate is COC(=O)C(CC(C)Sc1ccccc1)(OC)OC.
What is the InChIKey of methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate?
The InChIKey is XNVACVHCAUKJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-11(19-12-8-6-5-7-9-12)10-14(17-3,18-4)13(15)16-2/h5-9,11H,10H2,1-4H3.
What are the key properties of methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate?
methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate has a molecular weight of 284.38 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethoxy-4-phenylsulfanylpentanoate is sourced from PubChem (CID 11140636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).