1-(1-butanethioylpiperidin-4-yl)propan-2-one

C12H21NOS — CID 58553190

IUPAC1-(1-butanethioylpiperidin-4-yl)propan-2-one
SMILESCCCC(=S)N1CCC(CC(C)=O)CC1
InChIInChI=1S/C12H21NOS/c1-3-4-12(15)13-7-5-11(6-8-13)9-10(2)14/h11H,3-9H2,1-2H3
InChIKeyKOKFNLGIZVRKLR-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.81
Rot. Bonds4

About 1-(1-butanethioylpiperidin-4-yl)propan-2-one

1-(1-butanethioylpiperidin-4-yl)propan-2-one (PubChem CID 58553190) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 1-(1-butanethioylpiperidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-butanethioylpiperidin-4-yl)propan-2-one
PubChem CID58553190
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name1-(1-butanethioylpiperidin-4-yl)propan-2-one
SMILESCCCC(=S)N1CCC(CC(C)=O)CC1
InChIInChI=1S/C12H21NOS/c1-3-4-12(15)13-7-5-11(6-8-13)9-10(2)14/h11H,3-9H2,1-2H3
InChIKeyKOKFNLGIZVRKLR-UHFFFAOYSA-N
XLogP2.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-butanethioylpiperidin-4-yl)propan-2-one?
The IUPAC name of 1-(1-butanethioylpiperidin-4-yl)propan-2-one (CID 58553190) is 1-(1-butanethioylpiperidin-4-yl)propan-2-one.
What is the SMILES notation for 1-(1-butanethioylpiperidin-4-yl)propan-2-one?
The canonical SMILES for 1-(1-butanethioylpiperidin-4-yl)propan-2-one is CCCC(=S)N1CCC(CC(C)=O)CC1.
What is the InChIKey of 1-(1-butanethioylpiperidin-4-yl)propan-2-one?
The InChIKey is KOKFNLGIZVRKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-4-12(15)13-7-5-11(6-8-13)9-10(2)14/h11H,3-9H2,1-2H3.
What are the key properties of 1-(1-butanethioylpiperidin-4-yl)propan-2-one?
1-(1-butanethioylpiperidin-4-yl)propan-2-one has a molecular weight of 227.37 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butanethioylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 58553190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).