O-(3-phenylpropyl) heptylsulfanylmethanethioate

C17H26OS2 — CID 102149044

IUPACO-(3-phenylpropyl) heptylsulfanylmethanethioate
SMILESCCCCCCCSC(=S)OCCCc1ccccc1
InChIInChI=1S/C17H26OS2/c1-2-3-4-5-9-15-20-17(19)18-14-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3
InChIKeyWJOZKOHPMDOMDN-UHFFFAOYSA-N
MW310.53 g/mol
LogP5.62
Rot. Bonds10

About O-(3-phenylpropyl) heptylsulfanylmethanethioate

O-(3-phenylpropyl) heptylsulfanylmethanethioate (PubChem CID 102149044) has the molecular formula C17H26OS2 and a molecular weight of 310.53 g/mol. Its IUPAC name is O-(3-phenylpropyl) heptylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(3-phenylpropyl) heptylsulfanylmethanethioate
PubChem CID102149044
Molecular FormulaC17H26OS2
Molecular Weight310.53 g/mol
Exact Mass310.14
IUPAC NameO-(3-phenylpropyl) heptylsulfanylmethanethioate
SMILESCCCCCCCSC(=S)OCCCc1ccccc1
InChIInChI=1S/C17H26OS2/c1-2-3-4-5-9-15-20-17(19)18-14-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3
InChIKeyWJOZKOHPMDOMDN-UHFFFAOYSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(3-phenylpropyl) heptylsulfanylmethanethioate?
The IUPAC name of O-(3-phenylpropyl) heptylsulfanylmethanethioate (CID 102149044) is O-(3-phenylpropyl) heptylsulfanylmethanethioate.
What is the SMILES notation for O-(3-phenylpropyl) heptylsulfanylmethanethioate?
The canonical SMILES for O-(3-phenylpropyl) heptylsulfanylmethanethioate is CCCCCCCSC(=S)OCCCc1ccccc1.
What is the InChIKey of O-(3-phenylpropyl) heptylsulfanylmethanethioate?
The InChIKey is WJOZKOHPMDOMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26OS2/c1-2-3-4-5-9-15-20-17(19)18-14-10-13-16-11-7-6-8-12-16/h6-8,11-12H,2-5,9-10,13-15H2,1H3.
What are the key properties of O-(3-phenylpropyl) heptylsulfanylmethanethioate?
O-(3-phenylpropyl) heptylsulfanylmethanethioate has a molecular weight of 310.53 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-phenylpropyl) heptylsulfanylmethanethioate is sourced from PubChem (CID 102149044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).