2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol

C16H24ClNO3S — CID 111110029

IUPAC2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
SMILESCCCCN(CC(O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClNO3S/c1-2-3-9-18(15-8-10-22(20,21)12-15)11-16(19)13-4-6-14(17)7-5-13/h4-7,15-16,19H,2-3,8-12H2,1H3
InChIKeyBHNZFNHPHLLECV-UHFFFAOYSA-N
MW345.89 g/mol
LogP2.66
Rot. Bonds7

About 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol

2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol (PubChem CID 111110029) has the molecular formula C16H24ClNO3S and a molecular weight of 345.89 g/mol. Its IUPAC name is 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
PubChem CID111110029
Molecular FormulaC16H24ClNO3S
Molecular Weight345.89 g/mol
Exact Mass345.12
IUPAC Name2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
SMILESCCCCN(CC(O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H24ClNO3S/c1-2-3-9-18(15-8-10-22(20,21)12-15)11-16(19)13-4-6-14(17)7-5-13/h4-7,15-16,19H,2-3,8-12H2,1H3
InChIKeyBHNZFNHPHLLECV-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.89
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
3-acetamido-N-butyl-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 55508109
2-[butyl(cyclopropyl)amino]-1-phenylethanol
CID 60751435
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
(2S)-1-(4-chlorophenoxy)-3-[[(3R)-1,1-dioxothiolan-3-yl]-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 39834870
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
(2S)-1-[(4-tert-butylphenyl)methyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 39834866
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017
N-butyl-N-(2-methylprop-2-enyl)-1,1-dioxothiolan-3-amine
CID 78823365
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol?
The IUPAC name of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol (CID 111110029) is 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol?
The canonical SMILES for 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol is CCCCN(CC(O)c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol?
The InChIKey is BHNZFNHPHLLECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3S/c1-2-3-9-18(15-8-10-22(20,21)12-15)11-16(19)13-4-6-14(17)7-5-13/h4-7,15-16,19H,2-3,8-12H2,1H3.
What are the key properties of 2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol?
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol has a molecular weight of 345.89 g/mol, XLogP of 2.66, 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-(4-chlorophenyl)ethanol is sourced from PubChem (CID 111110029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).