3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

C9H16ClNO3S — CID 62727568

IUPAC3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(CCl)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO3S/c1-7(5-10)8(12)11-9(2)3-4-15(13,14)6-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyRYXJFYVGPWAECC-UHFFFAOYSA-N
MW253.75 g/mol
LogP0.55
Rot. Bonds3

About 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide

3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (PubChem CID 62727568) has the molecular formula C9H16ClNO3S and a molecular weight of 253.75 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
PubChem CID62727568
Molecular FormulaC9H16ClNO3S
Molecular Weight253.75 g/mol
Exact Mass253.05
IUPAC Name3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
SMILESCC(CCl)C(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C9H16ClNO3S/c1-7(5-10)8(12)11-9(2)3-4-15(13,14)6-9/h7H,3-6H2,1-2H3,(H,11,12)
InChIKeyRYXJFYVGPWAECC-UHFFFAOYSA-N
XLogP0.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.75
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methyl-1,1-dioxothiolan-3-yl)-2-sulfanylpropanamide
CID 107027169
3-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 43697281
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-methylpropyl)urea
CID 3436222
2-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 16768977
[(2S)-2,3-dichloropropyl] N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]carbamate
CID 94854113
5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pentanamide
CID 43697288
2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237327
5-amino-N-(3-methyl-1,1-dioxothiolan-3-yl)hexanamide
CID 82848148
3,3,3-trifluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 146124342
2-(4-chlorophenyl)sulfanyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide
CID 42939303
2-[[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60839849
3-methyl-N-(2-methylbutyl)-1,1-dioxothiolan-3-amine
CID 43679704

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide (CID 62727568) is 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is CC(CCl)C(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is RYXJFYVGPWAECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO3S/c1-7(5-10)8(12)11-9(2)3-4-15(13,14)6-9/h7H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide?
3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 253.75 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 62727568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).