O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate

C20H21FO3S2 — CID 54264278

IUPACO-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate
SMILESCOC(=S)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C20H21FO3S2/c1-22-19(25)14-3-5-17(6-4-14)26-18-12-15(11-16(21)13-18)20(23-2)7-9-24-10-8-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyRFQWNHWHRMTGKO-UHFFFAOYSA-N
MW392.52 g/mol
LogP4.95
Rot. Bonds5

About O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate

O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate (PubChem CID 54264278) has the molecular formula C20H21FO3S2 and a molecular weight of 392.52 g/mol. Its IUPAC name is O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate.

Molecular Properties

Compound NameO-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate
PubChem CID54264278
Molecular FormulaC20H21FO3S2
Molecular Weight392.52 g/mol
Exact Mass392.09
IUPAC NameO-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate
SMILESCOC(=S)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C20H21FO3S2/c1-22-19(25)14-3-5-17(6-4-14)26-18-12-15(11-16(21)13-18)20(23-2)7-9-24-10-8-20/h3-6,11-13H,7-10H2,1-2H3
InChIKeyRFQWNHWHRMTGKO-UHFFFAOYSA-N
XLogP4.95
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S*,4R*,6R*)-2-((Ethylthio)methyl)-6-(4-fluorophenyl)tetrahydro-4-phenyl-2H-pyran-4-ol
CID 46224071
(NE)-N-[1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]ethylidene]hydroxylamine
CID 18654022
(E)-1-[4-[3-fluoro-5-[(2S,4R)-4-methoxy-2-methyloxan-4-yl]phenyl]sulfanylphenyl]-N-methoxyethanimine
CID 44275863
2-(Ethylsulfanylmethyl)-6-(4-fluorophenyl)-4-phenyloxan-4-ol
CID 54612775
(2R,3S)-2-Phenyl-3-((4-(trifluoromethyl)phenyl)thio)tetrahydro-2H-pyran
CID 85090297
(2R,3S)-2-(2-Fluorophenyl)-3-(phenylthio)tetrahydro-2H-pyran
CID 85090299
2-Methyl-2-(2-methyl-4-phenylsulfanylphenyl)oxetane
CID 134965463
2-[Difluoro-(4-methylphenyl)sulfanylmethyl]-2-(2,4-difluorophenyl)oxirane
CID 10520310
4-[3-[4-[(4-Fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 9866168
4-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]oxan-4-ol
CID 9888282
acetone O-{4-[5-fluoro-3-(4-methoxytetrahydropyran-4-yl)phenylthio)-alpha-methylbenzyl}oxime
CID 9909885
4-(3,5-Difluorophenyl)-5-(3-fluoro-4-methylsulfanylphenyl)-2,2-dimethylfuran-3-thione
CID 18385763

Frequently Asked Questions

What is the IUPAC name of O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate?
The IUPAC name of O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate (CID 54264278) is O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate.
What is the SMILES notation for O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate?
The canonical SMILES for O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate is COC(=S)c1ccc(Sc2cc(F)cc(C3(OC)CCOCC3)c2)cc1.
What is the InChIKey of O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate?
The InChIKey is RFQWNHWHRMTGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FO3S2/c1-22-19(25)14-3-5-17(6-4-14)26-18-12-15(11-16(21)13-18)20(23-2)7-9-24-10-8-20/h3-6,11-13H,7-10H2,1-2H3.
What are the key properties of O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate?
O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate has a molecular weight of 392.52 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate is sourced from PubChem (CID 54264278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).