N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

C12H22ClN2O3S+ — CID 8557712

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C12H21ClN2O3S/c1-9-2-4-15(5-3-9)6-12(16)14-11-8-19(17,18)7-10(11)13/h9-11H,2-8H2,1H3,(H,14,16)/p+1/t10-,11+/m1/s1
InChIKeyKDQOBRWVKIASKI-MNOVXSKESA-O
MW309.84 g/mol
LogP-1.18
Rot. Bonds3

About N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (PubChem CID 8557712) has the molecular formula C12H22ClN2O3S+ and a molecular weight of 309.84 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
PubChem CID8557712
Molecular FormulaC12H22ClN2O3S+
Molecular Weight309.84 g/mol
Exact Mass309.10
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
SMILESCC1CC[NH+](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1
InChIInChI=1S/C12H21ClN2O3S/c1-9-2-4-15(5-3-9)6-12(16)14-11-8-19(17,18)7-10(11)13/h9-11H,2-8H2,1H3,(H,14,16)/p+1/t10-,11+/m1/s1
InChIKeyKDQOBRWVKIASKI-MNOVXSKESA-O
XLogP-1.18
TPSA67.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
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 N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide (CID 8557712) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is CC1CC[NH+](CC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)CC1.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
The InChIKey is KDQOBRWVKIASKI-MNOVXSKESA-O. The full InChI is InChI=1S/C12H21ClN2O3S/c1-9-2-4-15(5-3-9)6-12(16)14-11-8-19(17,18)7-10(11)13/h9-11H,2-8H2,1H3,(H,14,16)/p+1/t10-,11+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide has a molecular weight of 309.84 g/mol, XLogP of -1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8557712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).