1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one

C17H24O2S — CID 10880877

IUPAC1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one
SMILESCC(CC(=O)CCC1OCCC1C)Sc1ccccc1
InChIInChI=1S/C17H24O2S/c1-13-10-11-19-17(13)9-8-15(18)12-14(2)20-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3
InChIKeyDKHWIQRVWKWSLB-UHFFFAOYSA-N
MW292.44 g/mol
LogP4.33
Rot. Bonds7

About 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one

1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one (PubChem CID 10880877) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one.

Molecular Properties

Compound Name1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one
PubChem CID10880877
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one
SMILESCC(CC(=O)CCC1OCCC1C)Sc1ccccc1
InChIInChI=1S/C17H24O2S/c1-13-10-11-19-17(13)9-8-15(18)12-14(2)20-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3
InChIKeyDKHWIQRVWKWSLB-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10037020
(3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta[b]furan-2-one
CID 10609754
methyl 2-[(2R,3R,4S)-5-oxo-4-phenylsulfanyl-2-propyloxolan-3-yl]acetate
CID 11150978
Tetramic acid, 76
CID 91899484
(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,7aR)-3-phenylsulfanyl-3a,4,7,7a-tetrahydro-3H-1-benzofuran-2-one
CID 44580076
(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
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one?
The IUPAC name of 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one (CID 10880877) is 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one.
What is the SMILES notation for 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one?
The canonical SMILES for 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one is CC(CC(=O)CCC1OCCC1C)Sc1ccccc1.
What is the InChIKey of 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one?
The InChIKey is DKHWIQRVWKWSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2S/c1-13-10-11-19-17(13)9-8-15(18)12-14(2)20-16-6-4-3-5-7-16/h3-7,13-14,17H,8-12H2,1-2H3.
What are the key properties of 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one?
1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one has a molecular weight of 292.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one is sourced from PubChem (CID 10880877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).