1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol

C29H33FOS — CID 164878340

IUPAC1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol
SMILESCCc1c(F)ccc2cccc(C(C)C)c12.CSc1cccc2cc(O)cc(C(C)C)c12
InChIInChI=1S/C15H17F.C14H16OS/c1-4-12-14(16)9-8-11-6-5-7-13(10(2)3)15(11)12;1-9(2)12-8-11(15)7-10-5-4-6-13(16-3)14(10)12/h5-10H,4H2,1-3H3;4-9,15H,1-3H3
InChIKeyUEDBALRGBZXUTA-UHFFFAOYSA-N
MW448.65 g/mol
LogP9.06
Rot. Bonds4

About 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol

1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol (PubChem CID 164878340) has the molecular formula C29H33FOS and a molecular weight of 448.65 g/mol. Its IUPAC name is 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol.

Molecular Properties

Compound Name1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol
PubChem CID164878340
Molecular FormulaC29H33FOS
Molecular Weight448.65 g/mol
Exact Mass448.22
IUPAC Name1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol
SMILESCCc1c(F)ccc2cccc(C(C)C)c12.CSc1cccc2cc(O)cc(C(C)C)c12
InChIInChI=1S/C15H17F.C14H16OS/c1-4-12-14(16)9-8-11-6-5-7-13(10(2)3)15(11)12;1-9(2)12-8-11(15)7-10-5-4-6-13(16-3)14(10)12/h5-10H,4H2,1-3H3;4-9,15H,1-3H3
InChIKeyUEDBALRGBZXUTA-UHFFFAOYSA-N
XLogP9.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol?
The IUPAC name of 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol (CID 164878340) is 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol.
What is the SMILES notation for 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol?
The canonical SMILES for 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol is CCc1c(F)ccc2cccc(C(C)C)c12.CSc1cccc2cc(O)cc(C(C)C)c12.
What is the InChIKey of 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol?
The InChIKey is UEDBALRGBZXUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F.C14H16OS/c1-4-12-14(16)9-8-11-6-5-7-13(10(2)3)15(11)12;1-9(2)12-8-11(15)7-10-5-4-6-13(16-3)14(10)12/h5-10H,4H2,1-3H3;4-9,15H,1-3H3.
What are the key properties of 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol?
1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol has a molecular weight of 448.65 g/mol, XLogP of 9.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-fluoro-8-propan-2-ylnaphthalene;5-methylsulfanyl-4-propan-2-ylnaphthalen-2-ol is sourced from PubChem (CID 164878340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).