6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione

C22H32O3S — CID 142437251

IUPAC6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione
SMILESCC1CCCCCCCCCCOC(=O)CC(Sc2ccccc2)C1=O
InChIInChI=1S/C22H32O3S/c1-18-13-9-6-4-2-3-5-7-12-16-25-21(23)17-20(22(18)24)26-19-14-10-8-11-15-19/h8,10-11,14-15,18,20H,2-7,9,12-13,16-17H2,1H3
InChIKeyKRVBVNAXIWHNTO-UHFFFAOYSA-N
MW376.56 g/mol
LogP5.81
Rot. Bonds2

About 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione

6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione (PubChem CID 142437251) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione.

Molecular Properties

Compound Name6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione
PubChem CID142437251
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione
SMILESCC1CCCCCCCCCCOC(=O)CC(Sc2ccccc2)C1=O
InChIInChI=1S/C22H32O3S/c1-18-13-9-6-4-2-3-5-7-12-16-25-21(23)17-20(22(18)24)26-19-14-10-8-11-15-19/h8,10-11,14-15,18,20H,2-7,9,12-13,16-17H2,1H3
InChIKeyKRVBVNAXIWHNTO-UHFFFAOYSA-N
XLogP5.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.56
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-5-(3-hydroxypropyl)-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580073
(3S,4R,5R)-3-phenylsulfanyl-4,5-bis(prop-2-enyl)oxolan-2-one
CID 44580074
(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
(3S,3aR,8aR)-3-phenylsulfanyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
CID 44580111
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
(12R)-12-methyl-3,3-bis(phenylsulfanyl)-oxacyclotridecan-2-one
CID 21628096
(1-Ethylsulfanyl-2-oxo-4-phenylbutyl) acetate
CID 176425818
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
The IUPAC name of 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione (CID 142437251) is 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione.
What is the SMILES notation for 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
The canonical SMILES for 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione is CC1CCCCCCCCCCOC(=O)CC(Sc2ccccc2)C1=O.
What is the InChIKey of 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
The InChIKey is KRVBVNAXIWHNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S/c1-18-13-9-6-4-2-3-5-7-12-16-25-21(23)17-20(22(18)24)26-19-14-10-8-11-15-19/h8,10-11,14-15,18,20H,2-7,9,12-13,16-17H2,1H3.
What are the key properties of 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione?
6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione has a molecular weight of 376.56 g/mol, XLogP of 5.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-phenylsulfanyl-oxacyclohexadecane-2,5-dione is sourced from PubChem (CID 142437251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).