[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate

C19H19FO2S3 — CID 154606066

IUPAC[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CSC(=S)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO2S3/c1-19(2,3)17(21)22-15-8-4-13(5-9-15)12-24-18(23)25-16-10-6-14(20)7-11-16/h4-11H,12H2,1-3H3
InChIKeyBYGNWPMXVDYILC-UHFFFAOYSA-N
MW394.56 g/mol
LogP6.09
Rot. Bonds4

About [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate

[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 154606066) has the molecular formula C19H19FO2S3 and a molecular weight of 394.56 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID154606066
Molecular FormulaC19H19FO2S3
Molecular Weight394.56 g/mol
Exact Mass394.05
IUPAC Name[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(CSC(=S)Sc2ccc(F)cc2)cc1
InChIInChI=1S/C19H19FO2S3/c1-19(2,3)17(21)22-15-8-4-13(5-9-15)12-24-18(23)25-16-10-6-14(20)7-11-16/h4-11H,12H2,1-3H3
InChIKeyBYGNWPMXVDYILC-UHFFFAOYSA-N
XLogP6.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(phosphorosooxymethyl)phenyl] 2,2-dimethylpropanoate
CID 118427003
[4-(carbonochloridoyloxymethyl)phenyl] 2,2-dimethylpropanoate
CID 59081476
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 102343956
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
2-amino-3-[4-(2,2-dimethylpropanoyloxy)phenyl]propanoic acid
CID 10264836
[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl N-(4-fluorophenyl)carbamodithioate
CID 154606108
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
[4-[(4-nitrophenoxy)carbonylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 132942229
[4-[(4-methylphenyl)carbamothioylsulfanylmethyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 158046209
(4-fluorophenyl) N,N-dimethylcarbamodithioate
CID 131852205
[4-(4-bromophenyl)phenyl] 2,2-dimethylpropanoate
CID 22447512

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate (CID 154606066) is [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(CSC(=S)Sc2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is BYGNWPMXVDYILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO2S3/c1-19(2,3)17(21)22-15-8-4-13(5-9-15)12-24-18(23)25-16-10-6-14(20)7-11-16/h4-11H,12H2,1-3H3.
What are the key properties of [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate?
[4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 394.56 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)sulfanylcarbothioylsulfanylmethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 154606066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).