4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one

C20H30O6S — CID 58107869

IUPAC4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one
SMILESO=C(CCC1COCCOCCOCCOCCO1)CSc1ccccc1
InChIInChI=1S/C20H30O6S/c21-18(17-27-20-4-2-1-3-5-20)6-7-19-16-25-13-12-23-9-8-22-10-11-24-14-15-26-19/h1-5,19H,6-17H2
InChIKeyWUTQWYFZYGFHOH-UHFFFAOYSA-N
MW398.52 g/mol
LogP2.59
Rot. Bonds6

About 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one

4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one (PubChem CID 58107869) has the molecular formula C20H30O6S and a molecular weight of 398.52 g/mol. Its IUPAC name is 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one
PubChem CID58107869
Molecular FormulaC20H30O6S
Molecular Weight398.52 g/mol
Exact Mass398.18
IUPAC Name4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one
SMILESO=C(CCC1COCCOCCOCCOCCO1)CSc1ccccc1
InChIInChI=1S/C20H30O6S/c21-18(17-27-20-4-2-1-3-5-20)6-7-19-16-25-13-12-23-9-8-22-10-11-24-14-15-26-19/h1-5,19H,6-17H2
InChIKeyWUTQWYFZYGFHOH-UHFFFAOYSA-N
XLogP2.59
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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[(2S,3S,6S)-2-methyl-6-phenylsulfanyloxan-3-yl] 4-oxopentanoate
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CID 10060036
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5-Hydroxy-1-phenylsulfanylhexan-2-one
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CID 132546122

Frequently Asked Questions

What is the IUPAC name of 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one?
The IUPAC name of 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one (CID 58107869) is 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one.
What is the SMILES notation for 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one?
The canonical SMILES for 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one is O=C(CCC1COCCOCCOCCOCCO1)CSc1ccccc1.
What is the InChIKey of 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one?
The InChIKey is WUTQWYFZYGFHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O6S/c21-18(17-27-20-4-2-1-3-5-20)6-7-19-16-25-13-12-23-9-8-22-10-11-24-14-15-26-19/h1-5,19H,6-17H2.
What are the key properties of 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one?
4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one has a molecular weight of 398.52 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4,7,10,13-pentaoxacyclopentadec-2-yl)-1-phenylsulfanylbutan-2-one is sourced from PubChem (CID 58107869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).