acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane

C24H41N5O8S — CID 173102322

IUPACacetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.S=C=Nc1ccc(C[C@H]2CNCCNCCNCCN2)cc1
InChIInChI=1S/C16H25N5S.4C2H4O2/c22-13-21-15-3-1-14(2-4-15)11-16-12-19-8-7-17-5-6-18-9-10-20-16;4*1-2(3)4/h1-4,16-20H,5-12H2;4*1H3,(H,3,4)/t16-;;;;/m0..../s1
InChIKeyOZZVLDXVSUILAU-FXAGWRDUSA-N
MW559.69 g/mol
LogP1.07
Rot. Bonds3

About acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane

acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 173102322) has the molecular formula C24H41N5O8S and a molecular weight of 559.69 g/mol. Its IUPAC name is acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Nameacetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID173102322
Molecular FormulaC24H41N5O8S
Molecular Weight559.69 g/mol
Exact Mass559.27
IUPAC Nameacetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.S=C=Nc1ccc(C[C@H]2CNCCNCCNCCN2)cc1
InChIInChI=1S/C16H25N5S.4C2H4O2/c22-13-21-15-3-1-14(2-4-15)11-16-12-19-8-7-17-5-6-18-9-10-20-16;4*1-2(3)4/h1-4,16-20H,5-12H2;4*1H3,(H,3,4)/t16-;;;;/m0..../s1
InChIKeyOZZVLDXVSUILAU-FXAGWRDUSA-N
XLogP1.07
TPSA209.68 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 51.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-[(4-bromophenyl)methyl]piperazine
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2-[(4-propan-2-ylsulfanylphenyl)methyl]piperazine
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2-methyl-5-(piperazin-2-ylmethyl)phenol
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CID 140514504

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane (CID 173102322) is acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.S=C=Nc1ccc(C[C@H]2CNCCNCCNCCN2)cc1.
What is the InChIKey of acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is OZZVLDXVSUILAU-FXAGWRDUSA-N. The full InChI is InChI=1S/C16H25N5S.4C2H4O2/c22-13-21-15-3-1-14(2-4-15)11-16-12-19-8-7-17-5-6-18-9-10-20-16;4*1-2(3)4/h1-4,16-20H,5-12H2;4*1H3,(H,3,4)/t16-;;;;/m0..../s1.
What are the key properties of acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane?
acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 559.69 g/mol, XLogP of 1.07, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S)-2-[(4-isothiocyanatophenyl)methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 173102322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).