1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine

C11H23NO3S — CID 43511688

IUPAC1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine
SMILESCC(C)OCCCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)15-7-3-6-12-11-4-8-16(13,14)9-5-11/h10-12H,3-9H2,1-2H3
InChIKeyVXIWHBSZFLKACR-UHFFFAOYSA-N
MW249.38 g/mol
LogP0.97
Rot. Bonds6

About 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine

1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine (PubChem CID 43511688) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine
PubChem CID43511688
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine
SMILESCC(C)OCCCNC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)15-7-3-6-12-11-4-8-16(13,14)9-5-11/h10-12H,3-9H2,1-2H3
InChIKeyVXIWHBSZFLKACR-UHFFFAOYSA-N
XLogP0.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 50.97
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-(3-propan-2-yloxypropyl)thian-4-amine?
The IUPAC name of 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine (CID 43511688) is 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine is CC(C)OCCCNC1CCS(=O)(=O)CC1.
What is the InChIKey of 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine?
The InChIKey is VXIWHBSZFLKACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2)15-7-3-6-12-11-4-8-16(13,14)9-5-11/h10-12H,3-9H2,1-2H3.
What are the key properties of 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine?
1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine has a molecular weight of 249.38 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(3-propan-2-yloxypropyl)thian-4-amine is sourced from PubChem (CID 43511688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).