1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine

C11H21NO3S — CID 43511700

IUPAC1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)C1CCCO1
InChIInChI=1S/C11H21NO3S/c1-9(11-3-2-6-15-11)12-10-4-7-16(13,14)8-5-10/h9-12H,2-8H2,1H3
InChIKeyMQVQQCBMFHMFMD-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.72
Rot. Bonds3

About 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine

1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine (PubChem CID 43511700) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine.

Molecular Properties

Compound Name1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine
PubChem CID43511700
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)C1CCCO1
InChIInChI=1S/C11H21NO3S/c1-9(11-3-2-6-15-11)12-10-4-7-16(13,14)8-5-10/h9-12H,2-8H2,1H3
InChIKeyMQVQQCBMFHMFMD-UHFFFAOYSA-N
XLogP0.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine?
The IUPAC name of 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine (CID 43511700) is 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine.
What is the SMILES notation for 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine?
The canonical SMILES for 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine is CC(NC1CCS(=O)(=O)CC1)C1CCCO1.
What is the InChIKey of 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine?
The InChIKey is MQVQQCBMFHMFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9(11-3-2-6-15-11)12-10-4-7-16(13,14)8-5-10/h9-12H,2-8H2,1H3.
What are the key properties of 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine?
1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine has a molecular weight of 247.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-[1-(oxolan-2-yl)ethyl]thian-4-amine is sourced from PubChem (CID 43511700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).