N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C10H19NO2S — CID 83155772

IUPACN-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)CCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(2)4-3-6-11-10-5-7-14(12,13)8-10/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyKHAFDHSOQWOHLM-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.32
Rot. Bonds5

About N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 83155772) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID83155772
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC NameN-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)CCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C10H19NO2S/c1-9(2)4-3-6-11-10-5-7-14(12,13)8-10/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyKHAFDHSOQWOHLM-UHFFFAOYSA-N
XLogP1.32
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 83155772) is N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is CC(C)CCCNC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is KHAFDHSOQWOHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2)4-3-6-11-10-5-7-14(12,13)8-10/h5,7,9-11H,3-4,6,8H2,1-2H3.
What are the key properties of N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 217.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 83155772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).