trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine

C16H25NOS — CID 99855496

IUPACtrans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine
SMILESC[C@H](CN[C@H]1C[C@@H](c2ccccc2)C1(C)C)[S@@](C)=O
InChIInChI=1S/C16H25NOS/c1-12(19(4)18)11-17-15-10-14(16(15,2)3)13-8-6-5-7-9-13/h5-9,12,14-15,17H,10-11H2,1-4H3/t12-,14+,15+,19-/m1/s1
InChIKeyHXSVPSZVPPTQOA-CTYUOQFJSA-N
MW279.45 g/mol
LogP2.93
Rot. Bonds5

About trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine

trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine (PubChem CID 99855496) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine
PubChem CID99855496
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Nametrans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine
SMILESC[C@H](CN[C@H]1C[C@@H](c2ccccc2)C1(C)C)[S@@](C)=O
InChIInChI=1S/C16H25NOS/c1-12(19(4)18)11-17-15-10-14(16(15,2)3)13-8-6-5-7-9-13/h5-9,12,14-15,17H,10-11H2,1-4H3/t12-,14+,15+,19-/m1/s1
InChIKeyHXSVPSZVPPTQOA-CTYUOQFJSA-N
XLogP2.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine?
The IUPAC name of trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine (CID 99855496) is trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine.
What is the SMILES notation for trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine?
The canonical SMILES for trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine is C[C@H](CN[C@H]1C[C@@H](c2ccccc2)C1(C)C)[S@@](C)=O.
What is the InChIKey of trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine?
The InChIKey is HXSVPSZVPPTQOA-CTYUOQFJSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12(19(4)18)11-17-15-10-14(16(15,2)3)13-8-6-5-7-9-13/h5-9,12,14-15,17H,10-11H2,1-4H3/t12-,14+,15+,19-/m1/s1.
What are the key properties of trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine?
trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-2,2-dimethyl-N-[(2R)-2-[(R)-methylsulfinyl]propyl]-3-phenylcyclobutan-1-amine is sourced from PubChem (CID 99855496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).