S-heptyl 2,5-dimethyloxane-4-carbothioate

C15H28O2S — CID 143374600

IUPACS-heptyl 2,5-dimethyloxane-4-carbothioate
SMILESCCCCCCCSC(=O)C1CC(C)OCC1C
InChIInChI=1S/C15H28O2S/c1-4-5-6-7-8-9-18-15(16)14-10-13(3)17-11-12(14)2/h12-14H,4-11H2,1-3H3
InChIKeyVNVHWBWFMONIAO-UHFFFAOYSA-N
MW272.45 g/mol
LogP4.28
Rot. Bonds7

About S-heptyl 2,5-dimethyloxane-4-carbothioate

S-heptyl 2,5-dimethyloxane-4-carbothioate (PubChem CID 143374600) has the molecular formula C15H28O2S and a molecular weight of 272.45 g/mol. Its IUPAC name is S-heptyl 2,5-dimethyloxane-4-carbothioate.

Molecular Properties

Compound NameS-heptyl 2,5-dimethyloxane-4-carbothioate
PubChem CID143374600
Molecular FormulaC15H28O2S
Molecular Weight272.45 g/mol
Exact Mass272.18
IUPAC NameS-heptyl 2,5-dimethyloxane-4-carbothioate
SMILESCCCCCCCSC(=O)C1CC(C)OCC1C
InChIInChI=1S/C15H28O2S/c1-4-5-6-7-8-9-18-15(16)14-10-13(3)17-11-12(14)2/h12-14H,4-11H2,1-3H3
InChIKeyVNVHWBWFMONIAO-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-heptyl 2,5-dimethyloxane-4-carbothioate?
The IUPAC name of S-heptyl 2,5-dimethyloxane-4-carbothioate (CID 143374600) is S-heptyl 2,5-dimethyloxane-4-carbothioate.
What is the SMILES notation for S-heptyl 2,5-dimethyloxane-4-carbothioate?
The canonical SMILES for S-heptyl 2,5-dimethyloxane-4-carbothioate is CCCCCCCSC(=O)C1CC(C)OCC1C.
What is the InChIKey of S-heptyl 2,5-dimethyloxane-4-carbothioate?
The InChIKey is VNVHWBWFMONIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2S/c1-4-5-6-7-8-9-18-15(16)14-10-13(3)17-11-12(14)2/h12-14H,4-11H2,1-3H3.
What are the key properties of S-heptyl 2,5-dimethyloxane-4-carbothioate?
S-heptyl 2,5-dimethyloxane-4-carbothioate has a molecular weight of 272.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-heptyl 2,5-dimethyloxane-4-carbothioate is sourced from PubChem (CID 143374600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).