5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran

C18H18O3S2 — CID 14913022

IUPAC5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
SMILESCC1=C(S(=O)(=O)c2ccccc2)CCC(Sc2ccccc2)O1
InChIInChI=1S/C18H18O3S2/c1-14-17(23(19,20)16-10-6-3-7-11-16)12-13-18(21-14)22-15-8-4-2-5-9-15/h2-11,18H,12-13H2,1H3
InChIKeyCTHJEKZMNGHRCL-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.62
Rot. Bonds4

About 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran

5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran (PubChem CID 14913022) has the molecular formula C18H18O3S2 and a molecular weight of 346.47 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
PubChem CID14913022
Molecular FormulaC18H18O3S2
Molecular Weight346.47 g/mol
Exact Mass346.07
IUPAC Name5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran
SMILESCC1=C(S(=O)(=O)c2ccccc2)CCC(Sc2ccccc2)O1
InChIInChI=1S/C18H18O3S2/c1-14-17(23(19,20)16-10-6-3-7-11-16)12-13-18(21-14)22-15-8-4-2-5-9-15/h2-11,18H,12-13H2,1H3
InChIKeyCTHJEKZMNGHRCL-UHFFFAOYSA-N
XLogP4.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
1,1'-(2-Butene-1,2-diyldisulfonyl)dibenzene
CID 886377
2-Ethoxyethylsulfonylbenzene
CID 44377531
2-Octoxyethylsulfonylbenzene
CID 44377556
Benzene, [[1-methylene-2-(phenylsulfonyl)-4-pentenyl]thio]-
CID 356450
Benzene, [(2-methoxyethenyl)sulfonyl]-, (E)-
CID 5367013
2-[2,2-Di(benzenesulfonyl)ethyl]oxirane
CID 13776904
(4-Ethoxycyclohexen-1-yl)sulfonylbenzene
CID 13897760
6-[3-(benzenesulfonyl)propyl]-3,4-dihydro-2H-pyran
CID 14660265
2,2-Dimethyl-3-[2,2-bis(phenylsulfonyl)ethyl]oxirane
CID 14911920
Methoxyvinyl phenyl sulfone
CID 555277
2-(Benzenesulfonyl)oxane
CID 3707989

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran?
The IUPAC name of 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran (CID 14913022) is 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran.
What is the SMILES notation for 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran?
The canonical SMILES for 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran is CC1=C(S(=O)(=O)c2ccccc2)CCC(Sc2ccccc2)O1.
What is the InChIKey of 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran?
The InChIKey is CTHJEKZMNGHRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3S2/c1-14-17(23(19,20)16-10-6-3-7-11-16)12-13-18(21-14)22-15-8-4-2-5-9-15/h2-11,18H,12-13H2,1H3.
What are the key properties of 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran?
5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran has a molecular weight of 346.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-6-methyl-2-phenylsulfanyl-3,4-dihydro-2H-pyran is sourced from PubChem (CID 14913022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).