N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine

C9H17NO2S — CID 14284820

IUPACN-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-2-3-5-10-7-9-4-6-13(11,12)8-9/h4,10H,2-3,5-8H2,1H3
InChIKeyDCQUNRPZVLWJFW-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.73
Rot. Bonds5

About N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine

N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine (PubChem CID 14284820) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine
PubChem CID14284820
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine
SMILESCCCCNCC1=CCS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-2-3-5-10-7-9-4-6-13(11,12)8-9/h4,10H,2-3,5-8H2,1H3
InChIKeyDCQUNRPZVLWJFW-UHFFFAOYSA-N
XLogP0.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 88355199
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CID 145686480
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CID 156527456
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CID 2306735
CID 2306735
CID 3864063
CID 3864063
CID 7058950
CID 7058950
CID 13696584
CID 13696584
CID 45930355
CID 45930355
CID 60683409
CID 60683409
CID 62140692
CID 62140692
CID 62331349
CID 62331349

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine (CID 14284820) is N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine is CCCCNCC1=CCS(=O)(=O)C1.
What is the InChIKey of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine?
The InChIKey is DCQUNRPZVLWJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-2-3-5-10-7-9-4-6-13(11,12)8-9/h4,10H,2-3,5-8H2,1H3.
What are the key properties of N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine?
N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine has a molecular weight of 203.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxo-2,5-dihydrothiophen-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 14284820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).