2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide

C10H16ClNO3S — CID 165458219

IUPAC2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCC(Cl)C(=O)NC1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C10H16ClNO3S/c1-6(11)10(13)12-7-4-8-2-3-9(5-7)16(8,14)15/h6-9H,2-5H2,1H3,(H,12,13)
InChIKeyMNCXMAVVPNDYPI-UHFFFAOYSA-N
MW265.76 g/mol
LogP0.84
Rot. Bonds2

About 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide

2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 165458219) has the molecular formula C10H16ClNO3S and a molecular weight of 265.76 g/mol. Its IUPAC name is 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID165458219
Molecular FormulaC10H16ClNO3S
Molecular Weight265.76 g/mol
Exact Mass265.05
IUPAC Name2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCC(Cl)C(=O)NC1CC2CCC(C1)S2(=O)=O
InChIInChI=1S/C10H16ClNO3S/c1-6(11)10(13)12-7-4-8-2-3-9(5-7)16(8,14)15/h6-9H,2-5H2,1H3,(H,12,13)
InChIKeyMNCXMAVVPNDYPI-UHFFFAOYSA-N
XLogP0.84
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide (CID 165458219) is 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide is CC(Cl)C(=O)NC1CC2CCC(C1)S2(=O)=O.
What is the InChIKey of 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is MNCXMAVVPNDYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO3S/c1-6(11)10(13)12-7-4-8-2-3-9(5-7)16(8,14)15/h6-9H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide?
2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 265.76 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 165458219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).