1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione

C20H19F3O2S2 — CID 123984100

IUPAC1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCCc1c(CCC)c2cc(C(=O)CC(=O)C(F)(F)F)sc2c2sccc12
InChIInChI=1S/C20H19F3O2S2/c1-3-5-11-12(6-4-2)14-9-16(15(24)10-17(25)20(21,22)23)27-19(14)18-13(11)7-8-26-18/h7-9H,3-6,10H2,1-2H3
InChIKeyBCSYGCOIZRRCDR-UHFFFAOYSA-N
MW412.50 g/mol
LogP6.73
Rot. Bonds7

About 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione

1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione (PubChem CID 123984100) has the molecular formula C20H19F3O2S2 and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione.

Molecular Properties

Compound Name1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione
PubChem CID123984100
Molecular FormulaC20H19F3O2S2
Molecular Weight412.50 g/mol
Exact Mass412.08
IUPAC Name1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione
SMILESCCCc1c(CCC)c2cc(C(=O)CC(=O)C(F)(F)F)sc2c2sccc12
InChIInChI=1S/C20H19F3O2S2/c1-3-5-11-12(6-4-2)14-9-16(15(24)10-17(25)20(21,22)23)27-19(14)18-13(11)7-8-26-18/h7-9H,3-6,10H2,1-2H3
InChIKeyBCSYGCOIZRRCDR-UHFFFAOYSA-N
XLogP6.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

8-methyl-4-propylthieno[2,3-f][1]benzothiole
CID 123432541
1-(4,5-dimethylthieno[3,2-g][1]benzothiol-2-yl)-4-hydroxy-3,3-dimethoxybutan-1-one
CID 123467751
2-[5-[5-(4,5-dipropylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thiophen-2-yl]-4,5-dipropylthieno[3,2-e][1]benzothiole
CID 143769792
1-[4-(4-butylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503209
europium;tetrakis(4,4,4-trifluoro-1-phenylbutane-1,3-dione)
CID 159123856
1-[4-(4-ethylphenyl)phenyl]-4,4,4-trifluorobutane-1,3-dione
CID 20503065
5-chloro-4,7-diethyl-1-benzothiophene
CID 131059958
1-(2,4-dihydroxy-5-methylphenyl)-3-[3-propyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
CID 66884222
(14,15-dipropyl-20-trimethylsilyl-7,12,17,22-tetrathiaheptacyclo[14.10.0.02,13.03,11.04,8.018,26.021,25]hexacosa-1(16),2(13),3(11),4(8),5,9,14,18(26),19,21(25),23-undecaen-9-yl)-trimethylsilane
CID 132513136
1-(3-ethylfuran-2-yl)-4,4,4-trifluorobutane-1,3-dione
CID 139769365
7-chloro-4-propyl-1-benzothiophene
CID 123468931
1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione;4,4,4-trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
CID 162189057

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The IUPAC name of 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione (CID 123984100) is 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione.
What is the SMILES notation for 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The canonical SMILES for 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione is CCCc1c(CCC)c2cc(C(=O)CC(=O)C(F)(F)F)sc2c2sccc12.
What is the InChIKey of 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione?
The InChIKey is BCSYGCOIZRRCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O2S2/c1-3-5-11-12(6-4-2)14-9-16(15(24)10-17(25)20(21,22)23)27-19(14)18-13(11)7-8-26-18/h7-9H,3-6,10H2,1-2H3.
What are the key properties of 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione?
1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione has a molecular weight of 412.50 g/mol, XLogP of 6.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dipropylthieno[3,2-g][1]benzothiol-2-yl)-4,4,4-trifluorobutane-1,3-dione is sourced from PubChem (CID 123984100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).