[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene

C12H15NO2S — CID 175784116

IUPAC[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene
SMILESC#CCN([C@H](C)Cc1ccccc1)S(=O)O
InChIInChI=1S/C12H15NO2S/c1-3-9-13(16(14)15)11(2)10-12-7-5-4-6-8-12/h1,4-8,11H,9-10H2,2H3,(H,14,15)/t11-/m1/s1
InChIKeyGRTFLKTVIGWDAW-LLVKDONJSA-N
MW237.32 g/mol
LogP1.69
Rot. Bonds5

About [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene

[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene (PubChem CID 175784116) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene.

Molecular Properties

Compound Name[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene
PubChem CID175784116
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene
SMILESC#CCN([C@H](C)Cc1ccccc1)S(=O)O
InChIInChI=1S/C12H15NO2S/c1-3-9-13(16(14)15)11(2)10-12-7-5-4-6-8-12/h1,4-8,11H,9-10H2,2H3,(H,14,15)/t11-/m1/s1
InChIKeyGRTFLKTVIGWDAW-LLVKDONJSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CID 87223086
N-[(2S)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamoyl chloride
CID 10823679
(2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine chloride
CID 45114220
2-[1-phenylpropan-2-yl(prop-2-ynyl)amino]ethanol
CID 76605629
(2R)-2-[[ethyl(prop-2-ynyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 104902454
pyridin-4-yl N-[(2R)-1-phenylpropan-2-yl]-N-prop-2-ynylcarbamate
CID 10756211
bis(1,1-dideuterio-N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-yn-1-amine);hydrochloride
CID 159530490
2-[[(2S)-2-amino-3-phenylpropanoyl]-prop-2-ynylamino]acetic acid
CID 79274998
1-fluoropropane;methanesulfinic acid;N-methyl-1-phenylpropan-2-amine
CID 143236357
N,N-diethyl-1-phenylpropan-2-amine
CID 521361
N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
tert-butyl-[(2R)-1-phenylpropan-2-yl]carbamic acid
CID 66990689

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene?
The IUPAC name of [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene (CID 175784116) is [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene.
What is the SMILES notation for [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene?
The canonical SMILES for [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene is C#CCN([C@H](C)Cc1ccccc1)S(=O)O.
What is the InChIKey of [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene?
The InChIKey is GRTFLKTVIGWDAW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-3-9-13(16(14)15)11(2)10-12-7-5-4-6-8-12/h1,4-8,11H,9-10H2,2H3,(H,14,15)/t11-/m1/s1.
What are the key properties of [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene?
[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene has a molecular weight of 237.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene is sourced from PubChem (CID 175784116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).