2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol

C16H25NO3S — CID 111110027

IUPAC2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
SMILESCCCCN(CC(O)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c1-2-3-10-17(15-9-11-21(19,20)13-15)12-16(18)14-7-5-4-6-8-14/h4-8,15-16,18H,2-3,9-13H2,1H3
InChIKeyMVTMDPNNABPQPG-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.01
Rot. Bonds7

About 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol

2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol (PubChem CID 111110027) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
PubChem CID111110027
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
SMILESCCCCN(CC(O)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H25NO3S/c1-2-3-10-17(15-9-11-21(19,20)13-15)12-16(18)14-7-5-4-6-8-14/h4-8,15-16,18H,2-3,9-13H2,1H3
InChIKeyMVTMDPNNABPQPG-UHFFFAOYSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
2-[butyl(cyclopropyl)amino]-1-phenylethanol
CID 60751435
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
2-[8-azabicyclo[3.2.1]octan-3-yl(propyl)amino]-1-phenylethanol
CID 61231963
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
6-[butyl-(1,1-dioxothiolan-3-yl)carbamoyl]pyridine-2-carboxylic acid
CID 119179473
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-N-methylacetamide
CID 78823697
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
(3S)-N-butyl-1,1-dioxo-N-[(2,4,6-trimethylphenyl)methyl]thiolan-3-amine
CID 95173598

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol?
The IUPAC name of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol (CID 111110027) is 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol?
The canonical SMILES for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol is CCCCN(CC(O)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol?
The InChIKey is MVTMDPNNABPQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-2-3-10-17(15-9-11-21(19,20)13-15)12-16(18)14-7-5-4-6-8-14/h4-8,15-16,18H,2-3,9-13H2,1H3.
What are the key properties of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol?
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol has a molecular weight of 311.45 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol is sourced from PubChem (CID 111110027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).