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

C12H23NO3S — CID 118218258

IUPAC1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one
SMILESCCCNCC1(C(=O)CC)CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-3-7-13-10-12(11(14)4-2)5-8-17(15,16)9-6-12/h13H,3-10H2,1-2H3
InChIKeyUXBDKDVMDOYWMJ-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.16
Rot. Bonds6

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

1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one (PubChem CID 118218258) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one
PubChem CID118218258
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one
SMILESCCCNCC1(C(=O)CC)CCS(=O)(=O)CC1
InChIInChI=1S/C12H23NO3S/c1-3-7-13-10-12(11(14)4-2)5-8-17(15,16)9-6-12/h13H,3-10H2,1-2H3
InChIKeyUXBDKDVMDOYWMJ-UHFFFAOYSA-N
XLogP1.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.16
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]propan-1-one?
The IUPAC name of 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one (CID 118218258) is 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one.
What is the SMILES notation for 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one?
The canonical SMILES for 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one is CCCNCC1(C(=O)CC)CCS(=O)(=O)CC1.
What is the InChIKey of 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one?
The InChIKey is UXBDKDVMDOYWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-7-13-10-12(11(14)4-2)5-8-17(15,16)9-6-12/h13H,3-10H2,1-2H3.
What are the key properties of 1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one?
1-[1,1-dioxo-4-(propylaminomethyl)thian-4-yl]propan-1-one has a molecular weight of 261.39 g/mol, XLogP of 1.16, 6 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]propan-1-one is sourced from PubChem (CID 118218258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).