3-chloro-N-methyl-N-(thian-4-yl)propanamide

C9H16ClNOS — CID 121203597

IUPAC3-chloro-N-methyl-N-(thian-4-yl)propanamide
SMILESCN(C(=O)CCCl)C1CCSCC1
InChIInChI=1S/C9H16ClNOS/c1-11(9(12)2-5-10)8-3-6-13-7-4-8/h8H,2-7H2,1H3
InChIKeyWVYNRMITFIYNMG-UHFFFAOYSA-N
MW221.75 g/mol
LogP1.97
Rot. Bonds3

About 3-chloro-N-methyl-N-(thian-4-yl)propanamide

3-chloro-N-methyl-N-(thian-4-yl)propanamide (PubChem CID 121203597) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-(thian-4-yl)propanamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-(thian-4-yl)propanamide
PubChem CID121203597
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name3-chloro-N-methyl-N-(thian-4-yl)propanamide
SMILESCN(C(=O)CCCl)C1CCSCC1
InChIInChI=1S/C9H16ClNOS/c1-11(9(12)2-5-10)8-3-6-13-7-4-8/h8H,2-7H2,1H3
InChIKeyWVYNRMITFIYNMG-UHFFFAOYSA-N
XLogP1.97
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 ≤ 51.97
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-methyl-N-(4-methylcyclohexyl)propanamide
CID 43346623
2-amino-N-methyl-N-(thian-4-yl)acetamide
CID 121203600
5-chloro-N-cyclopropyl-N-methylpentanamide
CID 43264877
N-methyl-N-(thiolan-3-yl)propanamide
CID 64591456
N-methyl-4-(methylamino)-N-(thiolan-3-yl)butanamide
CID 60842926
4-[cyclopropyl(methyl)amino]-4-oxobutanoic acid
CID 43264711
N-methyl-N-piperidin-4-yl-2-(thian-4-yl)acetamide
CID 83137303
N-methyl-3-oxo-N-(thiolan-3-yl)butanamide
CID 43296752
N-cyclobutyl-2-hydroxy-N-methylacetamide
CID 115139792
4-[cyclobutyl(methyl)amino]-4-oxobutanoic acid
CID 115909710
N-cyclopropyl-4-hydroxy-N-methylbutanamide
CID 79203211
5-chloro-N-methyl-N-(1-propylpiperidin-4-yl)pentanamide
CID 54916159

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-(thian-4-yl)propanamide?
The IUPAC name of 3-chloro-N-methyl-N-(thian-4-yl)propanamide (CID 121203597) is 3-chloro-N-methyl-N-(thian-4-yl)propanamide.
What is the SMILES notation for 3-chloro-N-methyl-N-(thian-4-yl)propanamide?
The canonical SMILES for 3-chloro-N-methyl-N-(thian-4-yl)propanamide is CN(C(=O)CCCl)C1CCSCC1.
What is the InChIKey of 3-chloro-N-methyl-N-(thian-4-yl)propanamide?
The InChIKey is WVYNRMITFIYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-11(9(12)2-5-10)8-3-6-13-7-4-8/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-N-methyl-N-(thian-4-yl)propanamide?
3-chloro-N-methyl-N-(thian-4-yl)propanamide has a molecular weight of 221.75 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-(thian-4-yl)propanamide is sourced from PubChem (CID 121203597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).