N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide

C14H18ClNO3S2 — CID 8786852

IUPACN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)c(C)c1
InChIInChI=1S/C14H18ClNO3S2/c1-9-3-4-13(10(2)5-9)20-6-14(17)16-12-8-21(18,19)7-11(12)15/h3-5,11-12H,6-8H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyRZJXJGDGQFCFLK-NEPJUHHUSA-N
MW347.89 g/mol
LogP1.92
Rot. Bonds4

About N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide

N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide (PubChem CID 8786852) has the molecular formula C14H18ClNO3S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
PubChem CID8786852
Molecular FormulaC14H18ClNO3S2
Molecular Weight347.89 g/mol
Exact Mass347.04
IUPAC NameN-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide
SMILESCc1ccc(SCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)c(C)c1
InChIInChI=1S/C14H18ClNO3S2/c1-9-3-4-13(10(2)5-9)20-6-14(17)16-12-8-21(18,19)7-11(12)15/h3-5,11-12H,6-8H2,1-2H3,(H,16,17)/t11-,12+/m1/s1
InChIKeyRZJXJGDGQFCFLK-NEPJUHHUSA-N
XLogP1.92
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-methylphenyl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 79128788
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,6-dichlorophenyl)sulfanylacetamide
CID 8621441
N-(4-chloro-1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)propanamide
CID 115338863
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 78909890
2-(2,4-dimethylphenyl)sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 35528661
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9377752
N-[(3R,4R)-4-chloro-1,1-dioxothiolan-3-yl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 11925936
2-[2-[(4-chloro-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43091339
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976989
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 8976996
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-1,1-dioxothiolan-3-yl)acetamide
CID 63315384

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide?
The IUPAC name of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide (CID 8786852) is N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide.
What is the SMILES notation for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide?
The canonical SMILES for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide is Cc1ccc(SCC(=O)N[C@H]2CS(=O)(=O)C[C@H]2Cl)c(C)c1.
What is the InChIKey of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide?
The InChIKey is RZJXJGDGQFCFLK-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H18ClNO3S2/c1-9-3-4-13(10(2)5-9)20-6-14(17)16-12-8-21(18,19)7-11(12)15/h3-5,11-12H,6-8H2,1-2H3,(H,16,17)/t11-,12+/m1/s1.
What are the key properties of N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide?
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide has a molecular weight of 347.89 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-2-(2,4-dimethylphenyl)sulfanylacetamide is sourced from PubChem (CID 8786852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).