3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide

C9H16ClNOS — CID 62726788

IUPAC3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide
SMILESCC(CCl)C(=O)N(C)C1CCSC1
InChIInChI=1S/C9H16ClNOS/c1-7(5-10)9(12)11(2)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3
InChIKeyZIVMOHUVSQNBNP-UHFFFAOYSA-N
MW221.75 g/mol
LogP1.83
Rot. Bonds3

About 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide

3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide (PubChem CID 62726788) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide
PubChem CID62726788
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide
SMILESCC(CCl)C(=O)N(C)C1CCSC1
InChIInChI=1S/C9H16ClNOS/c1-7(5-10)9(12)11(2)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3
InChIKeyZIVMOHUVSQNBNP-UHFFFAOYSA-N
XLogP1.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclopropyl-N,2-dimethylpropanamide
CID 62729219
(2R)-2-amino-N-methyl-N-[(3S)-thiolan-3-yl]propanamide
CID 93279074
N-methyl-N-(thiolan-3-yl)propanamide
CID 64591456
2-(aminomethyl)-N-methyl-N-(thiolan-3-yl)pentanamide
CID 65225799
4-amino-N,3-dimethyl-N-(thiolan-3-yl)butanamide
CID 81070662
N-methyl-3-oxo-N-(thiolan-3-yl)butanamide
CID 43296752
4-[methyl(thiolan-3-yl)amino]pentanoic acid
CID 62215066
2-hydroxy-N,2-dimethyl-N-(thiolan-3-yl)propanamide
CID 103429486
2-amino-3-(4-hydroxyphenyl)-N-methyl-N-(thiolan-3-yl)propanamide
CID 76893763
3-cyclopropyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]propanoic acid
CID 112735091
4-hydroxy-2-[[methyl(thiolan-3-yl)carbamoyl]amino]butanoic acid
CID 61229307
methyl 2-[methyl(thiolan-3-yl)amino]-2-oxoacetate
CID 112616550

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide?
The IUPAC name of 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide (CID 62726788) is 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide.
What is the SMILES notation for 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide?
The canonical SMILES for 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide is CC(CCl)C(=O)N(C)C1CCSC1.
What is the InChIKey of 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide?
The InChIKey is ZIVMOHUVSQNBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-7(5-10)9(12)11(2)8-3-4-13-6-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide?
3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide has a molecular weight of 221.75 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,2-dimethyl-N-(thiolan-3-yl)propanamide is sourced from PubChem (CID 62726788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).