4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one

C14H12O3S — CID 155718904

IUPAC4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(SCc2ccccc2)c(O)c1O
InChIInChI=1S/C14H12O3S/c15-11-7-4-8-12(14(17)13(11)16)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,15,16,17)
InChIKeyCEGIIPLPAFEQIZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP2.75
Rot. Bonds3

About 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one

4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one (PubChem CID 155718904) has the molecular formula C14H12O3S and a molecular weight of 260.31 g/mol. Its IUPAC name is 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one
PubChem CID155718904
Molecular FormulaC14H12O3S
Molecular Weight260.31 g/mol
Exact Mass260.05
IUPAC Name4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one
SMILESO=c1cccc(SCc2ccccc2)c(O)c1O
InChIInChI=1S/C14H12O3S/c15-11-7-4-8-12(14(17)13(11)16)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,15,16,17)
InChIKeyCEGIIPLPAFEQIZ-UHFFFAOYSA-N
XLogP2.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5199420
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2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
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2-(2-benzylsulfanylphenyl)-6-phenylphenol;2-(2-methylsulfanylphenyl)-6-phenylphenol
CID 142823589
2-[2-[[3-[[2-(2-hydroxy-3-phenylphenyl)phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]-6-phenylphenol
CID 20749719
[2,3-bis(benzylsulfanyl)phenyl]boronic acid
CID 90046129
1-(2-benzylsulfanylphenyl)propan-1-one
CID 112677640
(1R)-1-(2-benzylsulfanylphenyl)ethanol
CID 63812589
3-benzylsulfanyl-2-nitrobenzoic acid
CID 115542611
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
(2R)-1-(2-benzylsulfanylphenyl)propan-2-amine
CID 124557626

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one (CID 155718904) is 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one is O=c1cccc(SCc2ccccc2)c(O)c1O.
What is the InChIKey of 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one?
The InChIKey is CEGIIPLPAFEQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O3S/c15-11-7-4-8-12(14(17)13(11)16)18-9-10-5-2-1-3-6-10/h1-8H,9H2,(H2,15,16,17).
What are the key properties of 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one?
4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one has a molecular weight of 260.31 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2,3-dihydroxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155718904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).