ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate

C22H33FO2S — CID 143096673

IUPACethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(C)CC=C(C)C)c(C(C)C(C)C)cc1F
InChIInChI=1S/C22H33FO2S/c1-8-25-22(24)13-26-21-12-18(16(6)10-9-14(2)3)19(11-20(21)23)17(7)15(4)5/h9,11-12,15-17H,8,10,13H2,1-7H3
InChIKeyLKWFIIQRWSZSDC-UHFFFAOYSA-N
MW380.57 g/mol
LogP6.70
Rot. Bonds9

About ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate

ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate (PubChem CID 143096673) has the molecular formula C22H33FO2S and a molecular weight of 380.57 g/mol. Its IUPAC name is ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate
PubChem CID143096673
Molecular FormulaC22H33FO2S
Molecular Weight380.57 g/mol
Exact Mass380.22
IUPAC Nameethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1cc(C(C)CC=C(C)C)c(C(C)C(C)C)cc1F
InChIInChI=1S/C22H33FO2S/c1-8-25-22(24)13-26-21-12-18(16(6)10-9-14(2)3)19(11-20(21)23)17(7)15(4)5/h9,11-12,15-17H,8,10,13H2,1-7H3
InChIKeyLKWFIIQRWSZSDC-UHFFFAOYSA-N
XLogP6.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-amino-2-fluoro-5-methoxyphenyl)sulfanylacetate
CID 107260171
ethyl 2-(2-amino-4-chloro-5-fluorophenyl)sulfanylacetate
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ethyl 2-[4-fluoro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylacetate
CID 63807861
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
ethyl (3R)-3-amino-3-(2,4,5-trifluorophenyl)propanoate;hydrochloride
CID 171209934
ethyl 2-(3-fluoro-5-methylphenyl)-3-methylbutanoate
CID 79690318
ethyl 2-(2-ethyl-4-hydroxyphenyl)sulfanylacetate
CID 59732666
ethyl 2-(6-amino-2,3-difluorophenyl)sulfanylacetate
CID 62531329
ethyl 2-quinolin-8-ylsulfanylacetate
CID 975565
ethyl 2-[2-fluoro-3-(2-oxopropylsulfanyl)phenyl]acetate
CID 66765216
ethyl 4-(3,4-difluorophenyl)-4-hydroxy-3-methylbutanoate
CID 146576795
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate (CID 143096673) is ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate is CCOC(=O)CSc1cc(C(C)CC=C(C)C)c(C(C)C(C)C)cc1F.
What is the InChIKey of ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate?
The InChIKey is LKWFIIQRWSZSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO2S/c1-8-25-22(24)13-26-21-12-18(16(6)10-9-14(2)3)19(11-20(21)23)17(7)15(4)5/h9,11-12,15-17H,8,10,13H2,1-7H3.
What are the key properties of ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate?
ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate has a molecular weight of 380.57 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-fluoro-4-(3-methylbutan-2-yl)-5-(5-methylhex-4-en-2-yl)phenyl]sulfanylacetate is sourced from PubChem (CID 143096673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).