1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone

C11H21NO3S — CID 118221238

IUPAC1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone
SMILESCCCNCC1(C(C)=O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-3-6-12-9-11(10(2)13)4-7-16(14,15)8-5-11/h12H,3-9H2,1-2H3
InChIKeyNMBGYVHPJZCUCV-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.77
Rot. Bonds5

About 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone

1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone (PubChem CID 118221238) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone.

Molecular Properties

Compound Name1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone
PubChem CID118221238
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone
SMILESCCCNCC1(C(C)=O)CCS(=O)(=O)CC1
InChIInChI=1S/C11H21NO3S/c1-3-6-12-9-11(10(2)13)4-7-16(14,15)8-5-11/h12H,3-9H2,1-2H3
InChIKeyNMBGYVHPJZCUCV-UHFFFAOYSA-N
XLogP0.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.77
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-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone?
The IUPAC name of 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone (CID 118221238) is 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone.
What is the SMILES notation for 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone?
The canonical SMILES for 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone is CCCNCC1(C(C)=O)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone?
The InChIKey is NMBGYVHPJZCUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-3-6-12-9-11(10(2)13)4-7-16(14,15)8-5-11/h12H,3-9H2,1-2H3.
What are the key properties of 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone?
1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone has a molecular weight of 247.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]ethanone is sourced from PubChem (CID 118221238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).