S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane

C26H38F2O3S2 — CID 164525126

IUPACS-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane
SMILESCC(C)CCC(C)(C)C.O=CSCCCC(F)(F)CCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H18F2O3S2.C9H20/c18-17(19,7-3-9-23-12-20)8-4-10-24-15-11-16(21)22-14-6-2-1-5-13(14)15;1-8(2)6-7-9(3,4)5/h1-2,5-6,11-12H,3-4,7-10H2;8H,6-7H2,1-5H3
InChIKeySCICMRJKPIESKC-UHFFFAOYSA-N
MW500.72 g/mol
LogP8.47
Rot. Bonds12

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

S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane (PubChem CID 164525126) has the molecular formula C26H38F2O3S2 and a molecular weight of 500.72 g/mol. Its IUPAC name is S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane.

Molecular Properties

Compound NameS-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane
PubChem CID164525126
Molecular FormulaC26H38F2O3S2
Molecular Weight500.72 g/mol
Exact Mass500.22
IUPAC NameS-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane
SMILESCC(C)CCC(C)(C)C.O=CSCCCC(F)(F)CCCSc1cc(=O)oc2ccccc12
InChIInChI=1S/C17H18F2O3S2.C9H20/c18-17(19,7-3-9-23-12-20)8-4-10-24-15-11-16(21)22-14-6-2-1-5-13(14)15;1-8(2)6-7-9(3,4)5/h1-2,5-6,11-12H,3-4,7-10H2;8H,6-7H2,1-5H3
InChIKeySCICMRJKPIESKC-UHFFFAOYSA-N
XLogP8.47
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.72
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane with MolForge

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Related Compounds

2-(Trifluoromethyl)-1,2-dihydrothieno[2,3-c]chromen-4-one
CID 2919036
ethyl 3-[(2-oxo-2H-chromen-4-yl)thio]-2-butenoate
CID 744370
8-methyl-2-(trifluoromethyl)-1,2-dihydro-4H-thieno[2,3-c]chromen-4-one
CID 2919319
8-methoxy-2-(trifluoromethyl)-1,2-dihydro-4H-thieno[2,3-c]chromen-4-one
CID 3503712
S-butyl 2-oxochromene-3-carbothioate
CID 90645396
3-(Methylsulfanylmethyl)chromen-2-one
CID 153009750
4-Methyl-7-[[4-(trifluoromethylsulfanyl)phenyl]methylsulfanyl]chromen-2-one
CID 172438737
(Z)-methyl3-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)propanoate
CID 162623336
2H-1-Benzopyran-2-one, 4-[(phenylmethyl)thio]-
CID 4121711
3-[2-(Trifluoromethylsulfanyl)acetyl]chromen-2-one
CID 132605693
(R)-methyl3-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio) propanoate
CID 162623355
4-methyl-6-[(E)-3-(trifluoromethylsulfanyl)prop-2-enoxy]chromen-2-one
CID 166441109

Frequently Asked Questions

What is the IUPAC name of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane?
The IUPAC name of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane (CID 164525126) is S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane.
What is the SMILES notation for S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane?
The canonical SMILES for S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane is CC(C)CCC(C)(C)C.O=CSCCCC(F)(F)CCCSc1cc(=O)oc2ccccc12.
What is the InChIKey of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane?
The InChIKey is SCICMRJKPIESKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O3S2.C9H20/c18-17(19,7-3-9-23-12-20)8-4-10-24-15-11-16(21)22-14-6-2-1-5-13(14)15;1-8(2)6-7-9(3,4)5/h1-2,5-6,11-12H,3-4,7-10H2;8H,6-7H2,1-5H3.
What are the key properties of S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane?
S-[4,4-difluoro-7-(2-oxochromen-4-yl)sulfanylheptyl] methanethioate;2,2,5-trimethylhexane has a molecular weight of 500.72 g/mol, XLogP of 8.47, 12 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] methanethioate;2,2,5-trimethylhexane is sourced from PubChem (CID 164525126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).