(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane

C13H16OS — CID 154716659

IUPAC(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@]12CC[C@H](Sc3ccccc3)C[C@H]1O2
InChIInChI=1S/C13H16OS/c1-13-8-7-11(9-12(13)14-13)15-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+,13-/m0/s1
InChIKeyVKVRBBPYULMGDW-XQQFMLRXSA-N
MW220.34 g/mol
LogP3.49
Rot. Bonds2

About (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane

(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane (PubChem CID 154716659) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane
PubChem CID154716659
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane
SMILESC[C@]12CC[C@H](Sc3ccccc3)C[C@H]1O2
InChIInChI=1S/C13H16OS/c1-13-8-7-11(9-12(13)14-13)15-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+,13-/m0/s1
InChIKeyVKVRBBPYULMGDW-XQQFMLRXSA-N
XLogP3.49
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane (CID 154716659) is (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane is C[C@]12CC[C@H](Sc3ccccc3)C[C@H]1O2.
What is the InChIKey of (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane?
The InChIKey is VKVRBBPYULMGDW-XQQFMLRXSA-N. The full InChI is InChI=1S/C13H16OS/c1-13-8-7-11(9-12(13)14-13)15-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+,13-/m0/s1.
What are the key properties of (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane?
(1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane has a molecular weight of 220.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R)-1-methyl-4-phenylsulfanyl-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 154716659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).