(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

C12H12O3S — CID 6977931

IUPAC(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](Sc2ccccc2)[C@@H]2CO[C@@H]1O2
InChIInChI=1S/C12H12O3S/c13-9-6-11(10-7-14-12(9)15-10)16-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11+,12+/m0/s1
InChIKeyDHCDASQHIRYVRW-QJPTWQEYSA-N
MW236.29 g/mol
LogP1.86
Rot. Bonds2

About (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one

(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 6977931) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID6977931
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Name(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1C[C@@H](Sc2ccccc2)[C@@H]2CO[C@@H]1O2
InChIInChI=1S/C12H12O3S/c13-9-6-11(10-7-14-12(9)15-10)16-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11+,12+/m0/s1
InChIKeyDHCDASQHIRYVRW-QJPTWQEYSA-N
XLogP1.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(1S,3E,5R)-3-(thiophen-2-ylmethylidene)-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 139204725
(1R,2R,5R)-2-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-4-one (non-preferred name)
CID 1247820
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
CID 168908395
(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
(1S,2S,5S)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 1757059

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 6977931) is (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1C[C@@H](Sc2ccccc2)[C@@H]2CO[C@@H]1O2.
What is the InChIKey of (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is DHCDASQHIRYVRW-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H12O3S/c13-9-6-11(10-7-14-12(9)15-10)16-8-4-2-1-3-5-8/h1-5,10-12H,6-7H2/t10-,11+,12+/m0/s1.
What are the key properties of (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 236.29 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 6977931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).