2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one

C31H37NOS — CID 118477097

IUPAC2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one
SMILESNC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C1CCCCCCCC1
InChIInChI=1S/C31H37NOS/c32-29(30(33)25-16-8-3-1-2-4-9-17-25)24-34-31(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h5-7,10-15,18-23,25,29H,1-4,8-9,16-17,24,32H2
InChIKeyMAGGNBMMIPNHPF-UHFFFAOYSA-N
MW471.71 g/mol
LogP7.36
Rot. Bonds8

About 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one

2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one (PubChem CID 118477097) has the molecular formula C31H37NOS and a molecular weight of 471.71 g/mol. Its IUPAC name is 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one.

Molecular Properties

Compound Name2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one
PubChem CID118477097
Molecular FormulaC31H37NOS
Molecular Weight471.71 g/mol
Exact Mass471.26
IUPAC Name2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one
SMILESNC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C1CCCCCCCC1
InChIInChI=1S/C31H37NOS/c32-29(30(33)25-16-8-3-1-2-4-9-17-25)24-34-31(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h5-7,10-15,18-23,25,29H,1-4,8-9,16-17,24,32H2
InChIKeyMAGGNBMMIPNHPF-UHFFFAOYSA-N
XLogP7.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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(3R)-3-amino-4-[(4-hexylphenyl)-diphenylmethyl]sulfanylbutan-2-one
CID 57396160
2-(2-Aminoethylsulfanyl)-1,2,2-triphenylethanone
CID 66572226
4,6-diphenyl-3,4-dihydro-2H-thiopyran-3-carboxamide
CID 12459601
(2S)-2-amino-4,4,4-triphenylbutanethioic S-acid
CID 88738633
(5S,7S)-7-amino-5-benzylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 66560597
(5R,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 66560603
(5S,7S)-7-amino-5-phenylsulfanyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 71459164
3-Amino-5-methylsulfanyl-1-phenylpentan-2-one
CID 18399509
S-benzyl 2-amino-3-phenylpropanethioate
CID 44135341
(3R)-3-amino-1,1,1-triphenyl-4-sulfanylbutan-2-one
CID 53879325
5-Benzylsulphanyl-7-amino-5,7,8,9-tetrahydrobenzocyclohepten-6-one hydrochloride
CID 56846745

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one?
The IUPAC name of 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one (CID 118477097) is 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one.
What is the SMILES notation for 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one?
The canonical SMILES for 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one is NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C1CCCCCCCC1.
What is the InChIKey of 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one?
The InChIKey is MAGGNBMMIPNHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NOS/c32-29(30(33)25-16-8-3-1-2-4-9-17-25)24-34-31(26-18-10-5-11-19-26,27-20-12-6-13-21-27)28-22-14-7-15-23-28/h5-7,10-15,18-23,25,29H,1-4,8-9,16-17,24,32H2.
What are the key properties of 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one?
2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one has a molecular weight of 471.71 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-cyclononyl-3-tritylsulfanylpropan-1-one is sourced from PubChem (CID 118477097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).