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

C13H14O3S — CID 7077787

IUPAC(1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(S[C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C13H14O3S/c1-8-2-4-9(5-3-8)17-12-6-10(14)13-15-7-11(12)16-13/h2-5,11-13H,6-7H2,1H3/t11-,12+,13+/m0/s1
InChIKeyKYHDTLXGDRSNNX-YNEHKIRRSA-N
MW250.32 g/mol
LogP2.17
Rot. Bonds2

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

(1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 7077787) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID7077787
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC Name(1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESCc1ccc(S[C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)cc1
InChIInChI=1S/C13H14O3S/c1-8-2-4-9(5-3-8)17-12-6-10(14)13-15-7-11(12)16-13/h2-5,11-13H,6-7H2,1H3/t11-,12+,13+/m0/s1
InChIKeyKYHDTLXGDRSNNX-YNEHKIRRSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one 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-(2-Naphthylthio)-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 3984493
4-Phenylthio-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 4283726
4-[5-(Tert-butyl)-2-methylphenylthio]-7,8-dioxabicyclo[3.2.1]octan-2-one
CID 3281230
(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
2-[2-Methyl-5-(trifluoromethyl)phenyl]sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 24895203
(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;toluene
CID 142549099
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-4-one;[(E)-prop-1-enyl]sulfinylbenzene
CID 168908395
(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,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 7077787) is (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is Cc1ccc(S[C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)cc1.
What is the InChIKey of (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is KYHDTLXGDRSNNX-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H14O3S/c1-8-2-4-9(5-3-8)17-12-6-10(14)13-15-7-11(12)16-13/h2-5,11-13H,6-7H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one?
(1S,2R,5R)-2-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 250.32 g/mol, XLogP of 2.17, 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-(4-methylphenyl)sulfanyl-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 7077787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).