[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone

C17H23NO2S — CID 99927120

IUPAC[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc([C@]2(C(=O)N3CCSCC3)CC2(C)C)cc1
InChIInChI=1S/C17H23NO2S/c1-16(2)12-17(16,13-4-6-14(20-3)7-5-13)15(19)18-8-10-21-11-9-18/h4-7H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyRFIGCQUIXINSOS-KRWDZBQOSA-N
MW305.44 g/mol
LogP2.94
Rot. Bonds3

About [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone

[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone (PubChem CID 99927120) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone
PubChem CID99927120
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone
SMILESCOc1ccc([C@]2(C(=O)N3CCSCC3)CC2(C)C)cc1
InChIInChI=1S/C17H23NO2S/c1-16(2)12-17(16,13-4-6-14(20-3)7-5-13)15(19)18-8-10-21-11-9-18/h4-7H,8-12H2,1-3H3/t17-/m0/s1
InChIKeyRFIGCQUIXINSOS-KRWDZBQOSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone?
The IUPAC name of [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone (CID 99927120) is [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone.
What is the SMILES notation for [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone?
The canonical SMILES for [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone is COc1ccc([C@]2(C(=O)N3CCSCC3)CC2(C)C)cc1.
What is the InChIKey of [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone?
The InChIKey is RFIGCQUIXINSOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-16(2)12-17(16,13-4-6-14(20-3)7-5-13)15(19)18-8-10-21-11-9-18/h4-7H,8-12H2,1-3H3/t17-/m0/s1.
What are the key properties of [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone?
[(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone has a molecular weight of 305.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-methoxyphenyl)-2,2-dimethylcyclopropyl]-thiomorpholin-4-ylmethanone is sourced from PubChem (CID 99927120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).