S-phenyl 6,6-dimethoxyhexanethioate

C14H20O3S — CID 14247649

IUPACS-phenyl 6,6-dimethoxyhexanethioate
SMILESCOC(CCCCC(=O)Sc1ccccc1)OC
InChIInChI=1S/C14H20O3S/c1-16-14(17-2)11-7-6-10-13(15)18-12-8-4-3-5-9-12/h3-5,8-9,14H,6-7,10-11H2,1-2H3
InChIKeyGZUZAIMGJYTEKI-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.48
Rot. Bonds8

About S-phenyl 6,6-dimethoxyhexanethioate

S-phenyl 6,6-dimethoxyhexanethioate (PubChem CID 14247649) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is S-phenyl 6,6-dimethoxyhexanethioate.

Molecular Properties

Compound NameS-phenyl 6,6-dimethoxyhexanethioate
PubChem CID14247649
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC NameS-phenyl 6,6-dimethoxyhexanethioate
SMILESCOC(CCCCC(=O)Sc1ccccc1)OC
InChIInChI=1S/C14H20O3S/c1-16-14(17-2)11-7-6-10-13(15)18-12-8-4-3-5-9-12/h3-5,8-9,14H,6-7,10-11H2,1-2H3
InChIKeyGZUZAIMGJYTEKI-UHFFFAOYSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2,2-Dimethoxyethyl)thio]benzene
CID 10584119
Methyl 5-phenylsulfanylpentanoate
CID 12718410
Methyl 6-phenylsulfanylhexanoate
CID 13839703
Methyl 2-(4-fluorophenyl)sulfanylhexanoate
CID 112692869
Methyl 6-(2-fluorophenyl)sulfanylhexanoate
CID 135365808
Methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
Methyl 6-(3-fluorophenyl)sulfanylhexanoate
CID 135365968
2-Phenylsulfanylethyl pentanoate
CID 169880890
S-phenyl 5-(1,3-oxathiolan-2-yl)pentanethioate
CID 14247654
methyl (E)-6-phenylsulfanylhex-5-enoate
CID 14449798
1-(Methoxymethoxy)-7-phenylsulfanylundeca-5,6-dien-4-one
CID 85833386
S-phenyl 2-(1-ethoxypropoxy)ethanethioate
CID 134889728

Frequently Asked Questions

What is the IUPAC name of S-phenyl 6,6-dimethoxyhexanethioate?
The IUPAC name of S-phenyl 6,6-dimethoxyhexanethioate (CID 14247649) is S-phenyl 6,6-dimethoxyhexanethioate.
What is the SMILES notation for S-phenyl 6,6-dimethoxyhexanethioate?
The canonical SMILES for S-phenyl 6,6-dimethoxyhexanethioate is COC(CCCCC(=O)Sc1ccccc1)OC.
What is the InChIKey of S-phenyl 6,6-dimethoxyhexanethioate?
The InChIKey is GZUZAIMGJYTEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-16-14(17-2)11-7-6-10-13(15)18-12-8-4-3-5-9-12/h3-5,8-9,14H,6-7,10-11H2,1-2H3.
What are the key properties of S-phenyl 6,6-dimethoxyhexanethioate?
S-phenyl 6,6-dimethoxyhexanethioate has a molecular weight of 268.38 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 6,6-dimethoxyhexanethioate is sourced from PubChem (CID 14247649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).