1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine

C9H17NO3S — CID 60694817

IUPAC1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine
SMILESCC(C)OCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-8(2)13-5-4-10-9-3-6-14(11,12)7-9/h3,6,8-10H,4-5,7H2,1-2H3
InChIKeyCTQZCATUNAMYFQ-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.31
Rot. Bonds5

About 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine

1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine (PubChem CID 60694817) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine
PubChem CID60694817
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine
SMILESCC(C)OCCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H17NO3S/c1-8(2)13-5-4-10-9-3-6-14(11,12)7-9/h3,6,8-10H,4-5,7H2,1-2H3
InChIKeyCTQZCATUNAMYFQ-UHFFFAOYSA-N
XLogP0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.31
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 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine?
The IUPAC name of 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine (CID 60694817) is 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine?
The canonical SMILES for 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine is CC(C)OCCNC1C=CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine?
The InChIKey is CTQZCATUNAMYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-8(2)13-5-4-10-9-3-6-14(11,12)7-9/h3,6,8-10H,4-5,7H2,1-2H3.
What are the key properties of 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine?
1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine has a molecular weight of 219.31 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2-propan-2-yloxyethyl)-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 60694817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).