N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine

C16H23NO3S — CID 62717711

IUPACN-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(C2CS(=O)(=O)c3ccccc32)CCOC1
InChIInChI=1S/C16H23NO3S/c1-2-8-17-11-16(7-9-20-12-16)14-10-21(18,19)15-6-4-3-5-13(14)15/h3-6,14,17H,2,7-12H2,1H3
InChIKeyYPGBNAUQNPRCBP-UHFFFAOYSA-N
MW309.43 g/mol
LogP1.96
Rot. Bonds5

About N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine

N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine (PubChem CID 62717711) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine
PubChem CID62717711
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(C2CS(=O)(=O)c3ccccc32)CCOC1
InChIInChI=1S/C16H23NO3S/c1-2-8-17-11-16(7-9-20-12-16)14-10-21(18,19)15-6-4-3-5-13(14)15/h3-6,14,17H,2,7-12H2,1H3
InChIKeyYPGBNAUQNPRCBP-UHFFFAOYSA-N
XLogP1.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine (CID 62717711) is N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine is CCCNCC1(C2CS(=O)(=O)c3ccccc32)CCOC1.
What is the InChIKey of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is YPGBNAUQNPRCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-2-8-17-11-16(7-9-20-12-16)14-10-21(18,19)15-6-4-3-5-13(14)15/h3-6,14,17H,2,7-12H2,1H3.
What are the key properties of N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine?
N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 309.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62717711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).