2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate

C27H39FO4S3 — CID 164597237

IUPAC2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate
SMILESCCCc1c(F)c(=S)oc2ccc(SCCOCCSCCOC(=O)C(C)(C)CCC(C)C)cc12
InChIInChI=1S/C27H39FO4S3/c1-6-7-21-22-18-20(8-9-23(22)32-25(33)24(21)28)35-17-13-30-12-15-34-16-14-31-26(29)27(4,5)11-10-19(2)3/h8-9,18-19H,6-7,10-17H2,1-5H3
InChIKeyVZIBUVMVCDWOPM-UHFFFAOYSA-N
MW542.80 g/mol
LogP8.10
Rot. Bonds16

About 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate

2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate (PubChem CID 164597237) has the molecular formula C27H39FO4S3 and a molecular weight of 542.80 g/mol. Its IUPAC name is 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate.

Molecular Properties

Compound Name2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate
PubChem CID164597237
Molecular FormulaC27H39FO4S3
Molecular Weight542.80 g/mol
Exact Mass542.20
IUPAC Name2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate
SMILESCCCc1c(F)c(=S)oc2ccc(SCCOCCSCCOC(=O)C(C)(C)CCC(C)C)cc12
InChIInChI=1S/C27H39FO4S3/c1-6-7-21-22-18-20(8-9-23(22)32-25(33)24(21)28)35-17-13-30-12-15-34-16-14-31-26(29)27(4,5)11-10-19(2)3/h8-9,18-19H,6-7,10-17H2,1-5H3
InChIKeyVZIBUVMVCDWOPM-UHFFFAOYSA-N
XLogP8.10
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(3-(3-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45270286
2-(4-(3-(o-Tolyloxy)propoxy)phenylthio)hexanoic acid
CID 45271983
2-(4-(3-(2-Isopropylphenoxy)propoxy)phenylthio)hexanoic acid
CID 45267726
Ethyl 2-(4-(3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propoxy)phenylthio)hexanoate
CID 54580674
Ethyl 2-[2-methyl-4-[2-propyl-2-[[4-(trifluoromethyl)phenoxy]methyl]pentyl]sulfanylphenoxy]acetate
CID 57882828
1-(3-Methyl-4-propoxyphenyl)sulfanyl-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 58534122
Heptyl 4-[3-(4-butoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59265499
Heptyl 4-[3-(4-but-3-enoxy-3-fluorophenyl)sulfanylpropyl]cyclohexane-1-carboxylate
CID 59499084
[4-[3-[1-Benzyl-4-methyl-2-(trifluoromethyl)thiophen-1-yl]propylsulfanyl]-2-ethylphenyl] acetate
CID 91350637
[4-[3-[1-Benzyl-2-(trifluoromethyl)thiophen-1-yl]heptylsulfanyl]-2-methylphenyl] acetate
CID 91367366
Methyl 2-[4-(1-adamantylmethoxy)-2-fluoro-5-methylphenyl]sulfinylcyclopentane-1-carboxylate
CID 126636832
Ethyl 2-(4-but-2-ynoxyphenyl)sulfanyl-2-(4-fluorophenyl)acetate
CID 140442733

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate?
The IUPAC name of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate (CID 164597237) is 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate.
What is the SMILES notation for 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate?
The canonical SMILES for 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate is CCCc1c(F)c(=S)oc2ccc(SCCOCCSCCOC(=O)C(C)(C)CCC(C)C)cc12.
What is the InChIKey of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate?
The InChIKey is VZIBUVMVCDWOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FO4S3/c1-6-7-21-22-18-20(8-9-23(22)32-25(33)24(21)28)35-17-13-30-12-15-34-16-14-31-26(29)27(4,5)11-10-19(2)3/h8-9,18-19H,6-7,10-17H2,1-5H3.
What are the key properties of 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate?
2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate has a molecular weight of 542.80 g/mol, XLogP of 8.10, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-fluoro-4-propyl-2-sulfanylidenechromen-6-yl)sulfanylethoxy]ethylsulfanyl]ethyl 2,2,5-trimethylhexanoate is sourced from PubChem (CID 164597237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).