3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol

C14H20ClNO3S — CID 131961959

IUPAC3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol
SMILESCCC(NCC1(O)CCS(=O)(=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-2-13(11-4-3-5-12(15)8-11)16-9-14(17)6-7-20(18,19)10-14/h3-5,8,13,16-17H,2,6-7,9-10H2,1H3
InChIKeySGCDZBODEKFREG-UHFFFAOYSA-N
MW317.84 g/mol
LogP1.93
Rot. Bonds5

About 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol

3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol (PubChem CID 131961959) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol
PubChem CID131961959
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol
SMILESCCC(NCC1(O)CCS(=O)(=O)C1)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO3S/c1-2-13(11-4-3-5-12(15)8-11)16-9-14(17)6-7-20(18,19)10-14/h3-5,8,13,16-17H,2,6-7,9-10H2,1H3
InChIKeySGCDZBODEKFREG-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(3-chlorophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115735
1-(3-chlorophenyl)-N-[(1-ethylcyclobutyl)methyl]propan-1-amine
CID 114107361
1-[[1-(3-fluorophenyl)propylamino]methyl]cyclohexan-1-ol
CID 114871638
2-[1-(3-chlorophenyl)propylamino]-N-phenylacetamide
CID 112841756
1-(3-chlorophenyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 79352671
1-[[1-(3,4-dichlorophenyl)propylamino]methyl]cyclohexan-1-ol
CID 65106925
3-[1-(3-chlorophenyl)propylamino]-2-methylpropan-1-ol
CID 65031717
3-[1-(3-chlorophenyl)propylamino]-N-propan-2-ylpropanamide
CID 115667904
1-[[1-(3-bromophenyl)propylamino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 65115199
2-(1-aminocyclopentyl)-N-[1-(3-chlorophenyl)propyl]acetamide
CID 64683806
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol?
The IUPAC name of 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol (CID 131961959) is 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol is CCC(NCC1(O)CCS(=O)(=O)C1)c1cccc(Cl)c1.
What is the InChIKey of 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol?
The InChIKey is SGCDZBODEKFREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-2-13(11-4-3-5-12(15)8-11)16-9-14(17)6-7-20(18,19)10-14/h3-5,8,13,16-17H,2,6-7,9-10H2,1H3.
What are the key properties of 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol?
3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol has a molecular weight of 317.84 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)propylamino]methyl]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 131961959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).