2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol

C16H25NO3S — CID 110881825

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
SMILESCC(C)c1ccc(CN(CCO)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H25NO3S/c1-13(2)15-5-3-14(4-6-15)11-17(8-9-18)16-7-10-21(19,20)12-16/h3-6,13,16,18H,7-12H2,1-2H3
InChIKeyTWVFGSMERNWWKR-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.79
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol

2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol (PubChem CID 110881825) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
PubChem CID110881825
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
SMILESCC(C)c1ccc(CN(CCO)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H25NO3S/c1-13(2)15-5-3-14(4-6-15)11-17(8-9-18)16-7-10-21(19,20)12-16/h3-6,13,16,18H,7-12H2,1-2H3
InChIKeyTWVFGSMERNWWKR-UHFFFAOYSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
4-tert-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7499141
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 7123356
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279
2-[[(3S)-1,1-dioxothiolan-3-yl]-[(4-methoxyphenyl)methyl]amino]-N,N-di(propan-2-yl)acetamide
CID 35031781
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methoxy-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7123354
4-butoxy-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 40774105

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol (CID 110881825) is 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol is CC(C)c1ccc(CN(CCO)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol?
The InChIKey is TWVFGSMERNWWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-13(2)15-5-3-14(4-6-15)11-17(8-9-18)16-7-10-21(19,20)12-16/h3-6,13,16,18H,7-12H2,1-2H3.
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol?
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol has a molecular weight of 311.45 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol is sourced from PubChem (CID 110881825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).