S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate

C25H34F2O3S2 — CID 167114746

IUPACS-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate
SMILESCC(C)CCC(C)(C)C(=O)SCCCC(F)(F)CCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C25H34F2O3S2/c1-18(2)11-14-24(3,4)23(29)32-16-8-13-25(26,27)12-7-15-31-21-17-22(28)30-20-10-6-5-9-19(20)21/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3
InChIKeyOADNGXZSWQKPPM-UHFFFAOYSA-N
MW484.67 g/mol
LogP7.80
Rot. Bonds13

About S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate

S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate (PubChem CID 167114746) has the molecular formula C25H34F2O3S2 and a molecular weight of 484.67 g/mol. Its IUPAC name is S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate.

Molecular Properties

Compound NameS-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate
PubChem CID167114746
Molecular FormulaC25H34F2O3S2
Molecular Weight484.67 g/mol
Exact Mass484.19
IUPAC NameS-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate
SMILESCC(C)CCC(C)(C)C(=O)SCCCC(F)(F)CCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C25H34F2O3S2/c1-18(2)11-14-24(3,4)23(29)32-16-8-13-25(26,27)12-7-15-31-21-17-22(28)30-20-10-6-5-9-19(20)21/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3
InChIKeyOADNGXZSWQKPPM-UHFFFAOYSA-N
XLogP7.80
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate?
The IUPAC name of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate (CID 167114746) is S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate.
What is the SMILES notation for S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate?
The canonical SMILES for S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate is CC(C)CCC(C)(C)C(=O)SCCCC(F)(F)CCCSc1cc(=O)oc2ccccc12.
What is the InChIKey of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate?
The InChIKey is OADNGXZSWQKPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O3S2/c1-18(2)11-14-24(3,4)23(29)32-16-8-13-25(26,27)12-7-15-31-21-17-22(28)30-20-10-6-5-9-19(20)21/h5-6,9-10,17-18H,7-8,11-16H2,1-4H3.
What are the key properties of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate?
S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate has a molecular weight of 484.67 g/mol, XLogP of 7.80, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] 2,2,5-trimethylhexanethioate is sourced from PubChem (CID 167114746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).