(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one

C16H22O2S — CID 15687833

IUPAC(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one
SMILESCO[C@@H]([C@H](C)Sc1ccccc1)[C@H]1CCCCC1=O
InChIInChI=1S/C16H22O2S/c1-12(19-13-8-4-3-5-9-13)16(18-2)14-10-6-7-11-15(14)17/h3-5,8-9,12,14,16H,6-7,10-11H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeySQWFEGCCUPCPQB-NOLJZWGESA-N
MW278.42 g/mol
LogP3.94
Rot. Bonds5

About (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one

(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one (PubChem CID 15687833) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one
PubChem CID15687833
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one
SMILESCO[C@@H]([C@H](C)Sc1ccccc1)[C@H]1CCCCC1=O
InChIInChI=1S/C16H22O2S/c1-12(19-13-8-4-3-5-9-13)16(18-2)14-10-6-7-11-15(14)17/h3-5,8-9,12,14,16H,6-7,10-11H2,1-2H3/t12-,14-,16-/m0/s1
InChIKeySQWFEGCCUPCPQB-NOLJZWGESA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one (CID 15687833) is (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one is CO[C@@H]([C@H](C)Sc1ccccc1)[C@H]1CCCCC1=O.
What is the InChIKey of (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one?
The InChIKey is SQWFEGCCUPCPQB-NOLJZWGESA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(19-13-8-4-3-5-9-13)16(18-2)14-10-6-7-11-15(14)17/h3-5,8-9,12,14,16H,6-7,10-11H2,1-2H3/t12-,14-,16-/m0/s1.
What are the key properties of (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one?
(2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one has a molecular weight of 278.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2S)-1-methoxy-2-phenylsulfanylpropyl]cyclohexan-1-one is sourced from PubChem (CID 15687833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).