methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate

C17H22O2S — CID 154716871

IUPACmethyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1C[C@H]2CC(Sc3ccccc3)C[C@@H](C1)C2
InChIInChI=1S/C17H22O2S/c1-19-17(18)14-8-12-7-13(9-14)11-16(10-12)20-15-5-3-2-4-6-15/h2-6,12-14,16H,7-11H2,1H3/t12-,13+,14?,16?
InChIKeyXVPPAMLPDNHGSU-KKNUOHPOSA-N
MW290.43 g/mol
LogP4.15
Rot. Bonds3

About methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate

methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 154716871) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
PubChem CID154716871
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Namemethyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1C[C@H]2CC(Sc3ccccc3)C[C@@H](C1)C2
InChIInChI=1S/C17H22O2S/c1-19-17(18)14-8-12-7-13(9-14)11-16(10-12)20-15-5-3-2-4-6-15/h2-6,12-14,16H,7-11H2,1H3/t12-,13+,14?,16?
InChIKeyXVPPAMLPDNHGSU-KKNUOHPOSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 134454735
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CID 15806625
dimethyl (2S)-5-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 102373546
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545
3-phenylsulfanylcyclobutan-1-amine
CID 117033262
methyl 3-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)cyclobutane-1-carboxylate
CID 126835209
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl (1S,5R)-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
CID 154814550
1-(4-phenylsulfanylcyclopenten-1-yl)ethanone
CID 11458641
dimethyl 6-methoxy-2-phenylsulfanyl-3,4-dihydro-2H-pyran-4,5-dicarboxylate
CID 10337201
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate (CID 154716871) is methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1C[C@H]2CC(Sc3ccccc3)C[C@@H](C1)C2.
What is the InChIKey of methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is XVPPAMLPDNHGSU-KKNUOHPOSA-N. The full InChI is InChI=1S/C17H22O2S/c1-19-17(18)14-8-12-7-13(9-14)11-16(10-12)20-15-5-3-2-4-6-15/h2-6,12-14,16H,7-11H2,1H3/t12-,13+,14?,16?.
What are the key properties of methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate?
methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 290.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-7-phenylsulfanylbicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 154716871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).