(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene

C15H18O4S — CID 168908395

IUPAC(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
SMILESC/C=C/S(=O)c1ccccc1.O=C1CC[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H10OS.C6H8O3/c1-2-8-11(10)9-6-4-3-5-7-9;7-5-2-1-4-3-8-6(5)9-4/h2-8H,1H3;4,6H,1-3H2/b8-2+;/t;4-,6+/m.0/s1
InChIKeyJRTGDFRVQSULCN-KRMYSGCFSA-N
MW294.37 g/mol
LogP2.42
Rot. Bonds2

About (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene

(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene (PubChem CID 168908395) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene.

Molecular Properties

Compound Name(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
PubChem CID168908395
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
SMILESC/C=C/S(=O)c1ccccc1.O=C1CC[C@H]2CO[C@@H]1O2
InChIInChI=1S/C9H10OS.C6H8O3/c1-2-8-11(10)9-6-4-3-5-7-9;7-5-2-1-4-3-8-6(5)9-4/h2-8H,1H3;4,6H,1-3H2/b8-2+;/t;4-,6+/m.0/s1
InChIKeyJRTGDFRVQSULCN-KRMYSGCFSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene with MolForge

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Related Compounds

(1R,2S,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 16058316
(1R,2S,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 933264
4-Phenylthio-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 4283726
(1S,2S,5R)-2-[(E)-3-(benzenesulfinyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 177108767
(1S,2S,5R)-2-[(E)-3-(benzenesulfonyl)prop-2-enyl]-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 177108774
(1r,2r,5r)-2-Benzenesulfonyl-6,8-dioxa-bicyclo[3.2.1]octan-3-one
CID 12015989
4-(Phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 101697525
2,7-Dimethyl-4-(phenylsulfonyl)-1,6-dioxaspiro[4.5]decan-10-one
CID 139054544
(1R,2R,5R)-2-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
CID 1247820
4-(Benzenesulfonyl)-1,10-dioxaspiro[4.5]decan-6-one
CID 14937423
(5R)-6,8-dioxabicyclo[3.2.1]oct-1(7)-en-4-one;[(E)-prop-1-enyl]sulfanylbenzene
CID 168908400
(1S,2S,5S)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 684522

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene?
The IUPAC name of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene (CID 168908395) is (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene.
What is the SMILES notation for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene?
The canonical SMILES for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene is C/C=C/S(=O)c1ccccc1.O=C1CC[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene?
The InChIKey is JRTGDFRVQSULCN-KRMYSGCFSA-N. The full InChI is InChI=1S/C9H10OS.C6H8O3/c1-2-8-11(10)9-6-4-3-5-7-9;7-5-2-1-4-3-8-6(5)9-4/h2-8H,1H3;4,6H,1-3H2/b8-2+;/t;4-,6+/m.0/s1.
What are the key properties of (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene?
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene has a molecular weight of 294.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene is sourced from PubChem (CID 168908395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).